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CAS No.: | 138470-70-9 |
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Name: | Mozavaptan Hydrochloride |
Molecular Structure: | |
Formula: | C27H29N3O2·ClH |
Molecular Weight: | 464.01 |
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.; |
Boiling Point: | 543 °C at 760 mmHg |
Flash Point: | 282.2 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
PSA: | 52.65000 |
LogP: | 6.23060 |
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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