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Mabuterol hydrochloride

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Name

Mabuterol hydrochloride

EINECS
CAS No. 56341-08-3 Density 1.278 g/cm3
Solubility Melting Point 85-87oC
Formula C13H18ClF3N2O Boiling Point 375.9 °C at 760 mmHg
Molecular Weight 310.74 Flash Point 181.1 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 56341-08-3 (Benzenemethanol,4-amino-3-chloro-alpha-[[(1,1-dimethylethyl)amino]methyl]-5-(trifluoromethyl)-) Hazard Symbols
Synonyms

4-Amino-alpha-((tert-butylamino)methyl)-3-chloro-5-(trifluoromethyl)benzyl alcohol;Ambuterol;Mabuterolum;4-Amino-3-chloro-alpha-[[(1,1-dimethylethyl)amino]methyl]-5-(trifluoromethyl)benzenemethanol;Broncholin;

 

Mabuterol hydrochloride Specification

The Benzenemethanol,4-amino-3-chloro-alpha-[[(1,1-dimethylethyl)amino]methyl]-5-(trifluoromethyl)-, with the CAS registry number 56341-08-3, is also known as 4-Amino-alpha-((tert-butylamino)methyl)-3-chloro-5-(trifluoromethyl)benzyl alcohol. This chemical's molecular formula is C13H18ClF3N2O and molecular weight is 310.74. What's more, its IUPAC name is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol. Its classification codes are: Adrenergic Agents; Adrenergic Agonists; Adrenergic beta-agonists; Anti-Asthmatic Agents; Autonomic Agents; Bronchodilator agents; Neurotransmitter Agents; Peripheral Nervous System Agents; Respiratory System Agents.

Physical properties of Benzenemethanol,4-amino-3-chloro-alpha-[[(1,1-dimethylethyl)amino]methyl]-5-(trifluoromethyl)- are: (1)ACD/LogP: 3.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.36; (4)ACD/LogD (pH 7.4): 1.75; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 5.38; (7)ACD/KOC (pH 5.5): 1.7; (8)ACD/KOC (pH 7.4): 42.28; (9)#H bond acceptors: 3; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 15.71 Å2; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 73.54 cm3; (15)Molar Volume: 243.1 cm3; (16)Polarizability: 29.15×10-24cm3; (17)Surface Tension: 37.1 dyne/cm; (18)Density: 1.278 g/cm3; (19)Flash Point: 181.1 °C; (20)Enthalpy of Vaporization: 65.77 kJ/mol; (21)Boiling Point: 375.9 °C at 760 mmHg; (22)Vapour Pressure: 2.57E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(cc(c1N)C(F)(F)F)C(O)CNC(C)(C)C
(2)Std. InChI: InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3
(3)Std. InChIKey: JSJCTEKTBOKRST-UHFFFAOYSA-N

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