18559-94-9 structure, C13H21NO3

albuterol

CAS No.

18559-94-9

Formula:

C13H21NO3

Basic Info

Salbutamol, also known as albuterol and marketed as Ventolin among other names, is a medication that opens up the medium and large airways in the lungs. It is used to treat asthma, exercise-induced bronchospasm, and chronic obstructive pulmonary disease (COPD). It may also be used to treat high blood potassium levels. It is usually used by inhaler or nebulizer but is also available as a pill and intravenous solution. Onset of action of the inhaled version is typically within 15 minutes and lasts for two to six hours.
Common side effects include shakiness, headache, fast heart rate, dizziness, and feeling anxious. Serious side effects may include worsening bronchospasm, irregular heartbeat, and low blood potassium levels. It can be used during pregnancy and breastfeeding, but safety is not entirely clear. Salbutamol is a short-acting β2 adrenergic receptor agonist which works by causing airway smooth muscles to relax.
Salbutamol was first made in 1967 in Britain. It was approved for medical use in the United States in 1982. It is on the World Health Organization's List of Essential Medicines, the most important medication needed in a basic health system. It is available as a generic medication. The wholesale cost in the developing world of an inhaler which contains 200 doses is between $1.12 and $2.64 (USD) as of 2014. In the United States it is between $25 and $50 for a typical month supply.

Formula
C13H21NO3
Molecular Weight
239.311
Exact Mass
239.152
LogP
1.6969
PSA
72.72
Synonyms

L-Adrenochrome,free base

3,6-dihydroxy-1-methyl-5-oxo-3,5-dihydro-2H-indolium betaine

2,3-dihydro-3-hydroxy-1-methyl-1H-indole-5,6-dione

3,6-Dihydroxy-1-methyl-5-oxo-3,5-dihydro-2H-indolium-betain

3-HYDROXY-1-METHYL-5,6-INDOLINE-DIONE

Salbutamol free base

3-hydroxy-1-methyl-2,3-dihydro-indole-5,6-dione

1-Methyl-3-hydroxyindoline-5,6-dione

adrenochrome free base

4-(2-(tert-Butylamino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol

adraxone

3-hydroxy-1-methylindoline-5,6-dione

D,L-ADRENOCHROME

3-hydroxy-1-methyl-6-indolinedione

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Properties

Appearance & Physical State
White to off-white crystalline solid:
Density
1.152 g/cm3
Boiling Point
433.5ºC at 760 mmHg
Melting Point
157-158ºC
Flash Point
159.5ºC
Refractive Index
1.566
Stability
Stable, but light sensitive. Incompatible with strong oxidizing agents.
Vapor Pressure
2.78E-08mmHg at 25°C

Safety Info

Safety Statements
S36
Risk Statements
R22
HS Code
2922509090
RIDADR
UN 3249
Hazard Class
6.1(b)
Packing Group
III
Hazard Codes

MSDS

SDS 1.0
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SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name albuterol

1.2 Other means of identification

Product number -
Other names 3,6-dihydroxy-1-methyl-5-oxo-3,5-dihydro-2H-indolium betaine

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

Company MOLBASE (Shanghai) Biotechnology Co., Ltd.
Address Floor 4 & 5, Building 12, No. 1001 North Qinzhou Road,
Xuhui District, Shanghai, China
Telephone +86(21)64956998
Fax +86(21)54365166

1.5 Emergency phone number

Emergency phone number +86-400-6021-666
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

P330 Rinse mouth.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/…if you feel unwell.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

3.Composition/information on ingredients

3.1 Substances

Chemical name Common names and synonyms CAS number EC number Concentration
albuterol albuterol 18559-94-9 none 100%

4.First-aid measures

4.1 Description of necessary first-aid measures

General advice

Consult a physician. Show this safety data sheet to the doctor in attendance.

If inhaled

If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.

In case of skin contact

Wash off with soap and plenty of water. Consult a physician.

In case of eye contact

Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.

If swallowed

Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.

4.2 Most important symptoms/effects, acute and delayed

no data available

4.3 Indication of immediate medical attention and special treatment needed, if necessary

Emergency and supportive measures; Maintain an open airway and assist ventilation if necessary. Treat coma, seizures, hypotension, hyperkalemia, and hypoglycemia if they occur. Treat bradycardia with atropine; isoproterenol; or cardiac pacing. Treat bronchospasm with nebulized bronchodilators. Continuously monitor the vital signs and ECG for at least 6 hours after ingestion /Beta-Adrenergic Blockers/.

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.

5.2 Specific hazards arising from the chemical

no data available

5.3 Special protective actions for fire-fighters

Wear self-contained breathing apparatus for firefighting if necessary.

6.Accidental release measures

6.1 Personal precautions, protective equipment and emergency procedures

Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8.

6.2 Environmental precautions

Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided.

6.3 Methods and materials for containment and cleaning up

Pick up and arrange disposal. Sweep up and shovel. Keep in suitable, closed containers for disposal.

7.Handling and storage

7.1 Precautions for safe handling

Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2.

7.2 Conditions for safe storage, including any incompatibilities

Albuterol sulfate tablets, extended-release tablets, and the oral solution should be stored at 2-30°C, unit-dose packages of the extended-release tablets should be protected from excessive moisture. /Albuterol sulfate/

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

no data available

Biological limit values

no data available

8.2 Appropriate engineering controls

Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.

8.3 Individual protection measures, such as personal protective equipment (PPE)

Eye/face protection

Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection

Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it.

Respiratory protection

Wear dust mask when handling large quantities.

Thermal hazards

no data available

9.Physical and chemical properties

Physical state White to off-white crystalline solid:
Colour White to off-white crystalline solid
Odour no data available
Melting point/ freezing point 157-158ºC
Boiling point or initial boiling point and boiling range 433.5ºC at 760 mmHg
Flammability no data available
Lower and upper explosion limit / flammability limit no data available
Flash point 159.5ºC
Auto-ignition temperature no data available
Decomposition temperature no data available
pH no data available
Kinematic viscosity no data available
Solubility no data available
Partition coefficient n-octanol/water (log value) no data available
Vapour pressure 2.78E-08mmHg at 25°C
Density and/or relative density 1.152 g/cm3
Relative vapour density no data available
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Stable under recommended storage conditions.

10.3 Possibility of hazardous reactions

no data available

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

no data available

10.6 Hazardous decomposition products

no data available

11.Toxicological information

Acute toxicity

  • Oral: LD50 Mouse oral > 2 g/kg
  • Inhalation: no data available
  • Dermal: no data available

Skin corrosion/irritation

no data available

Serious eye damage/irritation

no data available

Respiratory or skin sensitization

no data available

Germ cell mutagenicity

no data available

Carcinogenicity

no data available

Reproductive toxicity

no data available

STOT-single exposure

no data available

STOT-repeated exposure

no data available

Aspiration hazard

no data available

12.Ecological information

12.1 Toxicity

  • Toxicity to fish: no data available
  • Toxicity to daphnia and other aquatic invertebrates: no data available
  • Toxicity to algae: no data available
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

no data available

12.3 Bioaccumulative potential

An estimated BCF of 3 was calculated for albuterol(SRC), using a water solubility of 1.41X10+4 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

12.4 Mobility in soil

The Koc of albuterol is estimated as 23(SRC), using a water solubility of 1.41X10+4 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that albuterol is expected to have very high mobility in soil. However, the estimated pKa1 and pKa2 values for albuterol are 9.2 and 10.7, respectively(4), indicating that this compound may partially exist in the protonated form in the environment. Cations generally adsorb more strongly to organic carbon and clay than their neutral counterparts(5), suggesting that mobility may be much lower in some soils(SRC).

12.5 Other adverse effects

no data available

13.Disposal considerations

13.1 Disposal methods

Product

The material can be disposed of by removal to a licensed chemical destruction plant or by controlled incineration with flue gas scrubbing. Do not contaminate water, foodstuffs, feed or seed by storage or disposal. Do not discharge to sewer systems.

Contaminated packaging

Containers can be triply rinsed (or equivalent) and offered for recycling or reconditioning. Alternatively, the packaging can be punctured to make it unusable for other purposes and then be disposed of in a sanitary landfill. Controlled incineration with flue gas scrubbing is possible for combustible packaging materials.

14.Transport information

14.1 UN Number

ADR/RID: UN3249 IMDG: UN3249 IATA: UN3249

14.2 UN Proper Shipping Name

ADR/RID: MEDICINE, SOLID, TOXIC, N.O.S.
IMDG: MEDICINE, SOLID, TOXIC, N.O.S.
IATA: MEDICINE, SOLID, TOXIC, N.O.S.

14.3 Transport hazard class(es)

ADR/RID: 6.1(b) IMDG: 6.1(b) IATA: 6.1(b)

14.4 Packing group, if applicable

ADR/RID: III IMDG: III IATA: III

14.5 Environmental hazards

ADR/RID: no IMDG: no IATA: no

14.6 Special precautions for user

no data available

14.7 Transport in bulk according to Annex II of MARPOL 73/78 and the IBC Code

no data available

15.Regulatory information

15.1 Safety, health and environmental regulations specific for the product in question

Chemical name Common names and synonyms CAS number EC number
albuterol albuterol 18559-94-9 none
European Inventory of Existing Commercial Chemical Substances (EINECS) Listed.
EC Inventory Listed.
United States Toxic Substances Control Act (TSCA) Inventory Not Listed.
China Catalog of Hazardous chemicals 2015 Not Listed.
New Zealand Inventory of Chemicals (NZIoC) Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Not Listed.
Vietnam National Chemical Inventory Not Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Not Listed.

16.Other information

Information on revision

Creation Date Aug 17, 2017
Revision Date Aug 17, 2017

Abbreviations and acronyms

  • CAS: Chemical Abstracts Service
  • ADR: European Agreement concerning the International Carriage of Dangerous Goods by Road
  • RID: Regulation concerning the International Carriage of Dangerous Goods by Rail
  • IMDG: International Maritime Dangerous Goods
  • IATA: International Air Transportation Association
  • TWA: Time Weighted Average
  • STEL: Short term exposure limit
  • LC50: Lethal Concentration 50%
  • LD50: Lethal Dose 50%
  • EC50: Effective Concentration 50%

References

  • IPCS - The International Chemical Safety Cards (ICSC), website: http://www.ilo.org/dyn/icsc/showcard.home
  • HSDB - Hazardous Substances Data Bank, website: https://toxnet.nlm.nih.gov/newtoxnet/hsdb.htm
  • IARC - International Agency for Research on Cancer, website: http://www.iarc.fr/
  • eChemPortal - The Global Portal to Information on Chemical Substances by OECD, website: http://www.echemportal.org/echemportal/index?pageID=0&request_locale=en
  • CAMEO Chemicals, website: http://cameochemicals.noaa.gov/search/simple
  • ChemIDplus, website: http://chem.sis.nlm.nih.gov/chemidplus/chemidlite.jsp
  • ERG - Emergency Response Guidebook by U.S. Department of Transportation, website: http://www.phmsa.dot.gov/hazmat/library/erg
  • Germany GESTIS-database on hazard substance, website: http://www.dguv.de/ifa/gestis/gestis-stoffdatenbank/index-2.jsp
  • ECHA - European Chemicals Agency, website: https://echa.europa.eu/

Disclaimer: The above information is believed to be correct but does not purport to be all inclusive and shall be used only as a guide. The information in this document is based on the present state of our knowledge and is applicable to the product with regard to appropriate safety precautions. It does not represent any guarantee of the properties of the product. We as supplier shall not be held liable for any damage resulting from handling or from contact with the above product.
MSDS
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Section 1. Chemical Product and Company Identification
    Albuterol        Catalog    
    AL155
    Common Name/
    Number(s).
    Trade Name
    CAS#        18559-94-9    
    Manufacturer
    RTECS        SJ7450000    
    SPECTRUM QUALITY PRODUCTS INC.
    TSCA        TSCA 8(b) inventory: No    
    products were found.
    Commercial Name(s)        Salbutamol    
    CI# Not available.
    Synonym        alpha'-[[(1,1-Dimethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol    
    IN CASE OF EMERGENCY
    Chemical Name
    Chemical Family        Not available.        CALL (310) 516-8000    
    C13H21NO3
    Chemical Formula
    SPECTRUM QUALITY PRODUCTS INC.

Section 2.Composition and Information on Ingredients
    Exposure Limits
    TWA (mg/m3)        STEL (mg/m3) CEIL (mg/m3)    
    Name        CAS #        % by Weight    
    1) Albuterol        18559-94-9        100    
    Toxicological Data        Albuterol    
    on Ingredients        LD50: Not available.    
    LC50: Not available.

Section 3. Hazards Identification
    Potential Acute Health Effects Hazardous in case of eye contact (irritant), of ingestion. Slightly hazardous in case of skin contact (irritant), of
    inhalation.
    Potential Chronic Health        CARCINOGENIC EFFECTS: Not available.    
    Effects        MUTAGENIC EFFECTS: Not available.    
    TERATOGENIC EFFECTS: Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    The substance is toxic to lungs, mucous membranes.
    Repeated or prolonged exposure to the substance can produce target organs damage.
    Albuterol

Section 4. First Aid Measures
    Eye Contact        Check for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at    
    least 15 minutes. Get medical attention.
    Skin Contact        Wash with soap and water. Cover the irritated skin with an emollient. Get medical attention if irritation develops.    
    Serious Skin Contact        Not available.    
    Inhalation        If inhaled, remove to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get    
    medical attention.
    Serious Inhalation        Not available.    
    Ingestion        Do NOT induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an    
    unconscious person. If large quantities of this material are swallowed, call a physician immediately. Loosen tight
    clothing such as a collar, tie, belt or waistband.
    Serious Ingestion        Not available.    

Section 5. Fire and Explosion Data
    Flammability of the Product May be combustible at high temperature.
    Auto-Ignition Temperature Not available.
    Flash Points        Not available.    
    Flammable Limits        Not available.    
    Products of Combustion        These products are carbon oxides (CO, CO2), nitrogen oxides (NO, NO2...).    
    Fire Hazards in Presence of Not available.
    Various Substances
    Explosion Hazards in Presence Risks of explosion of the product in presence of mechanical impact: Not available.
    Risks of explosion of the product in presence of static discharge: Not available.
    of Various Substances
    SMALL FIRE: Use DRY chemical powder.
    Fire Fighting Media
    and Instructions        LARGE FIRE: Use water spray, fog or foam. Do not use water jet.    
    Not available.
    Special Remarks on
    Fire Hazards
    Special Remarks on Explosion Not available.
    Hazards

Section 6. Accidental Release Measures
    Small Spill        Use appropriate tools to put the spilled solid in a convenient waste disposal container. Finish cleaning by    
    spreading water on the contaminated surface and dispose of according to local and regional authority
    requirements.
    Large Spill        Use a shovel to put the material into a convenient waste disposal container. Finish cleaning by spreading water    
    on the contaminated surface and allow to evacuate through the sanitary system.
    Albuterol

Section 7. Handling and Storage
    Precautions        Keep away from heat. Keep away from sources of ignition. Empty containers pose a fire risk, evaporate the    
    residue under a fume hood. Ground all equipment containing material. Do not breathe dust. Avoid contact with
    eyes. Wear suitable protective clothing. If you feel unwell, seek medical attention and show the label when
    possible.
    Storage        Keep container tightly closed. Keep container in a cool, well-ventilated area.    

Section 8. Exposure Controls/Personal Protection
    Engineering Controls        Use process enclosures, local exhaust ventilation, or other engineering controls to keep airborne levels below    
    recommended exposure limits. If user operations generate dust, fume or mist, use ventilation to keep exposure to
    airborne contaminants below the exposure limit.
    Personal Protection        Splash goggles. Lab coat. Dust respirator. Be sure to use an approved/certified respirator or equivalent.    
    Gloves.
    Personal Protection in Case of Splash goggles. Full suit. Dust respirator. Boots. Gloves. A self contained breathing apparatus should be used
    a Large Spill        to avoid inhalation of the product. Suggested protective clothing might not be sufficient; consult a specialist    
    BEFORE handling this product.
    Exposure Limits        Not available.    

Section 9. Physical and Chemical Properties
    Physical state and appearance Solid.        Odor        Not available.    
    Not available.
    Taste
    Molecular Weight        239.32 g/mole    
    Not available.
    Color
    Not available.
    pH (1% soln/water)
    Boiling Point        Decomposes.    
    Melting Point        151°C (303.8°F)    
    Critical Temperature        Not available.    
    Specific Gravity        Not available.    
    Not applicable.
    Vapor Pressure
    Vapor Density        Not available.    
    Not available.
    Volatility
    Odor Threshold        Not available.    
    Water/Oil Dist. Coeff.        Not available.    
    Ionicity (in Water)        Not available.    
    Dispersion Properties        Not available.    
    Solubility        Not available.    

Section 10. Stability and Reactivity Data
    Stability        The product is stable.    
    Instability Temperature        Not available.    
    Conditions of Instability        Not available.    
    Incompatibility with various        Not available.    
    substances
    Corrosivity        Non-corrosive in presence of glass.    
    Albuterol
    Special Remarks on        Not available.    
    Reactivity
    Special Remarks on        Not available.    
    Corrosivity
    Polymerization        Will not occur.    

Section 11. Toxicological Information
    Routes of Entry        Eye contact. Ingestion.    
    Toxicity to Animals        LD50: Not available.    
    LC50: Not available.
    Chronic Effects on Humans Causes damage to the following organs: lungs, mucous membranes.
    Other Toxic Effects on        Hazardous in case of ingestion.    
    Humans        Slightly hazardous in case of skin contact (irritant), of inhalation.    
    Special Remarks on        Not available.    
    Toxicity to Animals
    Special Remarks on        Passes through the placental barrier in human.    
    Chronic Effects on Humans
    Special Remarks on other        Not available.    
    Toxic Effects on Humans

Section 12. Ecological Information
    Ecotoxicity        Not available.    
    BOD5 and COD        Not available.    
    Products of Biodegradation        Possibly hazardous short term degradation products are not likely. However, long term degradation products may    
    arise.
    Toxicity of the Products        The products of degradation are more toxic.    
    of Biodegradation
    Special Remarks on the        Not available.    
    Products of Biodegradation

Section 13. Disposal Considerations
    Waste Disposal

Section 14. Transport Information
    DOT Classification        Not a DOT controlled material (United States).    
    Identification        Not applicable.    
    Special Provisions for        Not applicable.    
    Transport
    DOT (Pictograms)
    Albuterol

Section 15. Other Regulatory Information and Pictograms
    No products were found.
    Federal and State
    Regulations
    California
    Proposition 65
    Warnings
    Other Regulations        OSHA: Hazardous by definition of Hazard Communication Standard (29 CFR 1910.1200).    
    WHMIS (Canada) CLASS D-2A: Material causing other toxic effects (VERY TOXIC).
    Other Classifications
    DSCL (EEC)        R36- Irritating to eyes.    
    Health Hazard
    HMIS (U.S.A.)        2 National Fire Protection    
    1 Flammability
    1 Association (U.S.A.)
    Fire Hazard
    2 0 Reactivity
    Health
    Reactivity
    0
    Specific hazard
    Personal Protection
    E
    WHMIS (Canada)
    (Pictograms)
    DSCL (Europe)
    (Pictograms)
    TDG (Canada)
    (Pictograms)
    ADR (Europe)
    (Pictograms)
    Protective Equipment
    Gloves.
    Lab coat.
    Dust respirator. Be sure to use an
    approved/certified respirator or
    equivalent. Wear appropriate respirator
    when ventilation is inadequate.
    Splash goggles.


SECTION 16 - ADDITIONAL INFORMATION
N/A

Spectrum

NMR Spectrum 1H NMR : Predict
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Synthesis Route

1.Synthesis Route
2.Synthesis Route
3.Synthesis Route

Downstream Product

Related Compound Information