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Mozavaptan hydrochloride

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Name

Mozavaptan hydrochloride

EINECS N/A
CAS No. 138470-70-9 Density N/A
PSA 52.65000 LogP 6.23060
Solubility N/A Melting Point N/A
Formula C27H29N3O2·ClH Boiling Point 543 °C at 760 mmHg
Molecular Weight 464.01 Flash Point 282.2 °C
Transport Information N/A Appearance N/A
Safety Risk Codes 22
Molecular Structure Molecular Structure of 138470-70-9 (Mozavaptan Hydrochloride) Hazard Symbols Xn
Synonyms

Benzamide,N-[4-[[5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]carbonyl]phenyl]-2-methyl-,monohydrochloride (9CI);1H-1-Benzazepine, benzamide deriv.;

 

Mozavaptan hydrochloride Specification

The Benzamide,N-[4-[[5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]carbonyl]phenyl]-2-methyl-,hydrochloride (1:1), with the CAS registry number 138470-70-9, is also known as Mozavaptan hydrochloride. This chemical's molecular formula is C27H29N3O2·ClH and molecular weight is 464.01. What's more, both its IUPAC name and systematic name are the same which is called N-[4-[5-(Dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide hydrochloride.

Physical properties about Benzamide,N-[4-[[5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]carbonyl]phenyl]-2-methyl-,hydrochloride (1:1) are: (1)ACD/LogP: 3.833; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.14; (4)ACD/LogD (pH 7.4): 2.79; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 43.89; (7)ACD/KOC (pH 5.5): 5.92; (8)ACD/KOC (pH 7.4): 263.90; (9)#H bond acceptors: 5; (10) #H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.86 Å2; (13)Flash Point: 282.2 °C; (14)Enthalpy of Vaporization: 82.12 kJ/mol; (15)Boiling Point: 543 °C at 760 mmHg; (16)Vapour Pressure: 7.49E-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cl.O=C(c1ccccc1C)Nc2ccc(cc2)C(=O)N4c3ccccc3C(N(C)C)CCC4
(2) InChI: InChI=1S/C27H29N3O2.ClH/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30;/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31);1H
(3) InChIKey: MOROBKPIULFQDC-UHFFFAOYSA-N

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