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

• ChemBase编号: 172395
• 分子式: C16H12Cl2N2O2
• 平均质量: 336.17733484
• 单一同位素质量: 335.03093783
• SMILES: c1c(cc2c(c1)N(C(=O)C(N=C2c1ccccc1Cl)O)[13CH3])Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=NC(C(=O)N2[13CH3])O)c1ccccc1Cl
• InChI: InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3/i1+1
• InChIKey: FJIKWRGCXUCUIG-OUBTZVSYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-(^1^3C,^2H₃)methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC传统名: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-(^1^3C,^2H₃)methyl-3H-1,4-benzodiazepin-2-one
• 别名: 7-Chloro-5-(2-chlorophenyl)-1,3-dihydro-3-hydroxy-1-(methyl-13C,d3)-2H-1,4-benzodiazepin-2-one; (RS)-Lormetazepam-13C,d3; (+/-)-Lormetazepam-13C,d3; Ergocalm-13C,d3; Loramet-13C,d3; Methyllorazepam-13C,d3; N-Methyllorazepam-13C,d3; Noctamid-13C,d3; Noctamide-13C,d3; Ro 5-5516-13C,d3; WY 4082-13C,d3; Lormetazepam-13C,d3

登记号

• PubChem SID: 164228305
• PubChem CID: 71749840

理论计算性质

• Acid pKa: 10.67647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3913887
• LogD (pH = 7.4): 3.3911622
• Log P: 3.3913915
• 摩尔折射率: 85.8151 cm^3
• 极化性: 32.86304 Å^3
• 极化表面积: 52.9 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: DmSO; Ethyl Acetate
• 外观: Off-White Solid
• 熔点: 185-190°C

安全信息

• 保存条件: Controlled Substance, -20°C Freezer

详细说明

Toronto Research Chemicals - L469932

A labelled analog of Lorazepam (L469850). Sedative, hypnotic.Controlled substance (depressant).

参考文献

• Nudelman, A., et al.: J. Pharma. Sci., 63, 1886 (1974)
• Humpel, M., et al.: Eur. J. Drug Metab. Pharmacokinet., 4, 237 (1974)
• Girkin, R., et al.: Xenobiotica, 10, 401 (1974)