7-chloro-2-(methylamino)-5-(2H5)phenyl-3H-1,4-benzodiazepin-4-ium-4-olate

• ChemBase编号: 164063
• 分子式: C16H14ClN3O
• 平均质量: 299.75486
• 单一同位素质量: 299.08253976
• SMILES: c1c(cc2c(c1)N=C(C[N+](=C2c1ccccc1)[O-])NC)Cl
• Canonical SMILES: CNC1=Nc2ccc(cc2C(=[N+](C1)[O-])c1ccccc1)Cl
• InChI: InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)
• InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-(methylamino)-5-(^2H₅)phenyl-3H-1,4-benzodiazepin-4-ium-4-olate
• IUPAC传统名: 7-chloro-2-(methylamino)-5-(^2H₅)phenyl-3H-1,4-benzodiazepin-4-ium-4-olate
• 别名: 7-Chloro-N-methyl-5-(phenyl-d5)-3H-1,4-benzodiazepin-2amine-4-oxide; Azepoxide-d5; Clopoxide-d5; Helogaphen-d5; Libritabs-d5; Multum-d5; Risolid-d5; Chlordiazepoxide-d5

登记号

• CAS号: 65891-81-8
• PubChem SID: 162258198
• PubChem CID: 45038609

理论计算性质

• Acid pKa: 18.524357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.132898
• LogD (pH = 7.4): 3.0075474
• Log P: 3.050551
• 摩尔折射率: 87.3403 cm^3
• 极化性: 31.54656 Å^3
• 极化表面积: 53.14 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; Methanol; Water
• 外观: Pale Yellow Solid
• 熔点: 241-2430C

安全信息

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

详细说明

Toronto Research Chemicals - C327052

Controlled substance (depressant). Anxiolytic. Prototype of the benzodiazepine anxiolytics.

参考文献

• MacDonald, A., et al.: Anal. Profiles Drug Subs., 1, 15 (1972)
• Greenblatt, D.J., et al.: Clin. Pharmacokinet., 3, 381 (1972)