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21898-19-1

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Basic Information
CAS No.: 21898-19-1
Name: Clenbuterol hydrochloride
Article Data: 3
Cas Database
Molecular Structure:
Molecular Structure of 21898-19-1 (Clenbuterol hydrochloride)
Formula: C12H18Cl2N2O.HCl
Molecular Weight: 313.655
Synonyms: Benzenemethanol,4-amino-3,5-dichloro-a-[[(1,1-dimethylethyl)amino]methyl]-, hydrochloride (1:1);Benzenemethanol,4-amino-3,5-dichloro-a-[[(1,1-dimethylethyl)amino]methyl]-, monohydrochloride (9CI);Benzylalcohol, 4-amino-a-[(tert-butylamino)methyl]-3,5-dichloro-,monohydrochloride (8CI);1-(4-Amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol hydrochloride;4-Amino-a-(tert-butylaminomethyl)-3,5-dichlorobenzylalcohol monohydrochloride;Clenasma;NAB 365;NAB365Cl;Spiropent;Ventipulmin;
EINECS: 244-643-7
Density: 1.25g/cm3
Melting Point: 174-175.5 °C
Boiling Point: 404.9 °C at 760 mmHg
Flash Point: 198.7 °C
Solubility: N/A
Appearance: Colourless microcrystalline powder
Hazard Symbols: ToxicT
Risk Codes: 25
Safety: 22-36/37/39-45
Transport Information: UN 2811 6.1/PG 3
PSA: 58.28000
LogP: 4.77120
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Specification

The Clenbuterol hydrochloride, with the CAS registry number 21898-19-1, is also known as N-[2-(4-Amino-3,5-dichlorophenyl)-2-hydroxyethyl]-2-methyl-2-propanaminium chloride. It belongs to the product categories of Active Pharmaceutical Ingredients; Intermediates & Fine Chemicals; Pharmaceuticals; Adrenoceptor; Amines; Aromatics. Its EINECS registry number is 244-643-7. This chemical's molecular formula is C12H19Cl3N2O and molecular weight is 313.65. What's more, its IUPAC name is called 1-(4-Amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol hydrochloride. It should be stored in a cool, dry and well-ventilated place. Clenbuterol hydrochloride is for the prevention and treatment of bronchial asthma, chronic bronchitis and emphysema with bronchitis, bronchitis caused by spasm.

Physical properties about Clenbuterol hydrochloride are: (1)ACD/LogP: 2.612; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.33; (4)ACD/LogD (pH 7.4): 1.04; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.54; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 16.94; (9)#H bond acceptors: 3; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 12.47 Å2; (13)Flash Point: 198.7 °C; (14)Enthalpy of Vaporization: 69.22 kJ/mol; (15)Boiling Point: 404.9 °C at 760 mmHg; (16)Vapour Pressure: 2.77E-07 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical cause damage to health at low levels. It is toxic if swallowed. The gas can not be breathed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell you should seek medical advice immediately.

You can still convert the following datas into molecular structure:
(1) SMILES: [Cl-].Clc1cc(cc(Cl)c1N)C(O)C[NH2+]C(C)(C)C
(2) InChI: InChI=1S/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H
(3) InChIKey: OPXKTCUYRHXSBK-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo intravenous 45mg/kg (45mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 26, Pg. 1420, 1976.
dog LDLo oral 500mg/kg (500mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 26, Pg. 1420, 1976.
guinea pig LD50 intravenous 12600ug/kg (12.6mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 26, Pg. 1420, 1976.
guinea pig LD50 subcutaneous 67100ug/kg (67.1mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 26, Pg. 1420, 1976.
mouse LD50 intraperitoneal 46mg/kg (46mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

CARDIAC: CHANGE IN RATE
Oyo Yakuri. Pharmacometrics. Vol. 9, Pg. 675, 1975.
mouse LD50 intravenous 27600ug/kg (27.6mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 26, Pg. 1420, 1976.
mouse LD50 oral 147mg/kg (147mg/kg) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

SKIN AND APPENDAGES (SKIN): HAIR: OTHER

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 741, 1984.
mouse LD50 subcutaneous 63mg/kg (63mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA

GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS

SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE
Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 741, 1984.
rabbit LD50 intravenous 12600ug/kg (12.6mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 26, Pg. 1404, 1976.
rabbit LD50 subcutaneous 67100ug/kg (67.1mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 26, Pg. 1404, 1976.
rat LD50 intraperitoneal 67mg/kg (67mg/kg) CARDIAC: CHANGE IN RATE

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
Oyo Yakuri. Pharmacometrics. Vol. 9, Pg. 675, 1975.
rat LD50 intravenous 35300ug/kg (35.3mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 26, Pg. 1420, 1976.
rat LD50 oral 159mg/kg (159mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA
Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 741, 1984.
rat LD50 subcutaneous 148mg/kg (148mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 741, 1984.