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| CAS No.: | 3572-43-8 |
|---|---|
| Name: | BROMOHEXINE |
| Article Data: | 19 |
| Molecular Structure: | |
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| Formula: | C14H20Br2N2 |
| Molecular Weight: | 376.134 |
| Synonyms: | Toluene-a,2-diamine, 3,5-dibromo-Na-cyclohexyl-Na-methyl- (8CI);2,4-Dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline;2-Amino-3,5-dibromo-N-cyclohexyl-N-methylbenzylamine;Bromexine;Bromhexine;N-(2-Amino-3,5-dibromobenzyl)-N-methylcyclohexylamine;Na 274; |
| EINECS: | 222-684-1 |
| Density: | 1.57 g/cm3 |
| Melting Point: | 238℃ |
| Boiling Point: | 413.8 °C at 760 mmHg |
| Flash Point: | 204.1 °C |
| PSA: | 29.26000 |
| LogP: | 5.13950 |
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Specification
The Benzenemethanamine,2-amino-3,5-dibromo-N-cyclohexyl-N-methyl-, with the CAS registry number 3572-43-8 and EINECS registry number 222-684-1, has the systematic name of 2,4-dibromo-6-{[cyclohexyl(methyl)amino]methyl}aniline. It is a kind of irritant chemical, and the molecular formula of the chemical is C14H20Br2N2.
The characteristics of Benzenemethanamine,2-amino-3,5-dibromo-N-cyclohexyl-N-methyl- are as followings: (1)ACD/LogP: 5.08; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.35; (4)ACD/LogD (pH 7.4): 3.97; (5)ACD/BCF (pH 5.5): 7.9; (6)ACD/BCF (pH 7.4): 333.79; (7)ACD/KOC (pH 5.5): 25.55; (8)ACD/KOC (pH 7.4): 1078.72; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 6.48 Å2; (13)Index of Refraction: 1.626; (14)Molar Refractivity: 84.67 cm3; (15)Molar Volume: 238.9 cm3; (16)Polarizability: 33.56×10-24cm3; (17)Surface Tension: 54.4 dyne/cm; (18)Density: 1.57 g/cm3; (19)Flash Point: 204.1 °C; (20)Enthalpy of Vaporization: 66.66 kJ/mol; (21)Boiling Point: 413.8 °C at 760 mmHg; (22)Vapour Pressure: 4.68E-07 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1cc(c(N)c(Br)c1)CN(C)C2CCCCC2
(2)InChI: InChI=1/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3
(3)InChIKey: OJGDCBLYJGHCIH-UHFFFAOYAY