7-chloro-1-(13C,2H3)methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine hydrochloride

• ChemBase编号: 172512
• 分子式: C16H16Cl2N2
• 平均质量: 308.21029484
• 单一同位素质量: 307.07240872
• SMILES: Cl.c1c(cc2c(c1)N(CCN=C2c1ccccc1)[13CH3])Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=NCCN2[13CH3])c1ccccc1.Cl
• InChI: InChI=1S/C16H15ClN2.ClH/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19;/h2-8,11H,9-10H2,1H3;1H/i1+1
• InChIKey: XBWAZCLHZCFCGK-YTBWXGASSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-1-(^1^3C,^2H₃)methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine hydrochloride
• IUPAC传统名: 7-chloro-1-(^1^3C,^2H₃)methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine hydrochloride
• 别名: 7-Chloro-2,3-dihydro-1-(methyl-13C,d3)-5-phenyl-1H-1,4-benzodiazepine Hydrochloride; 7-Chloro-2,3-dihydro-1-(methyl-13C,d3)-5-phenyl-1H-1,4-benzodiazepine Monohydrochloride; Ansius-13C,d3; Diepin-13C,d3; Elbrus-13C,d3; Esmail-13C,d3; Medazepol-13C,d3; Megasedan-13C,d3; Mezepan-13C,d3; RB 252-13C,d3; Ro 5-4556-13C,d3; S 804-13C,d3; Medazepam-13C,d3 Hydrochloride

登记号

• PubChem SID: 164228422
• PubChem CID: 71749885

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8812696
• LogD (pH = 7.4): 2.0624206
• Log P: 4.2095
• 摩尔折射率: 80.8517 cm^3
• 极化性: 30.259436 Å^3
• 极化表面积: 15.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M203152

Labelled Medazepam (M203150). Medazepam is an anxiolytic. This is a controlled substance (depressant).

参考文献

• Inaba, S., et al.: Chem. Pharm. Bull., 20, 1628 (1972)
• Matthews, W.D., et al.: J. Pharmacol. Exp. Therap., 201, 613 (1972)
• Stumpf, C., et al.: Anaesthesist, 28, 3 (1972)