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

• ChemBase编号: 166845
• 分子式: C16H13ClN2O
• 平均质量: 285.73287484
• 单一同位素质量: 285.07499556
• SMILES: N1(C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1)[13CH3]
• Canonical SMILES: Clc1ccc2c(c1)C(=NCC(=O)N2[13CH3])c1ccccc1
• InChI: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3/i1+1
• InChIKey: AAOVKJBEBIDNHE-OUBTZVSYSA-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-benzodiazepin-2-one
• IUPAC传统名: 7-chloro-1-(^1^3C,^2H₃)methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
• 别名: 7-Chloro-1,3-dihydro-1-(methyl-13C,d3)-5-phenyl-2H-1,4-benzodiazepin-2-one; 1-(Methyl-13C,d3)-5-phenyl-7-chloro-1,3-dihydro-2H-1,4-benzodiazepin-2-one; Alboral-13C,d3; Aliseum-13C,d3; Alupram-13C,d3; Apaurin-13C,d3; Diacepan-13C,d3; Diaceplex-13C,d3; Dialag-13C,d3; Novazam-13C,d3; Valium-13C,d3; Diazepam-13C,d3

登记号

• PubChem SID: 162260978
• PubChem CID: 71315904

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0749424
• LogD (pH = 7.4): 3.0760722
• Log P: 3.0760865
• 摩尔折射率: 79.8119 cm^3
• 极化性: 30.318668 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMF
• 外观: Yellow Solid
• 熔点: 60-63°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D416857

Labelled Diazepam, an anxiolytic; muscle relaxant (skeletal); anticonvulsant.Diazepam is a Controlled substance (depressant).

参考文献

• MacDonald, A., et al.: Anal. Profiles Drug Subs., 1, 79 (1972)
• Mandelli, M., et al.: Clin. Pharmacokinet., 3, 72 (1972)
• Bertilsson, L., et al.: Pharmacol. Ther., 45, 85 (1972)
• Murray, J.B., et al.: J. Psychol., 124, 655 (1972)
• Pellock, J.M., et al.: D