2-[(2H5)benzoyl]-4-chloroaniline

• ChemBase编号: 159935
• 分子式: C13H10ClNO
• 平均质量: 231.6776
• 单一同位素质量: 231.04509163
• SMILES: c1cccc(c1)C(=O)c1cc(ccc1N)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)c1ccccc1)N
• InChI: InChI=1S/C13H10ClNO/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8H,15H2
• InChIKey: ZUWXHHBROGLWNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(^2H₅)benzoyl]-4-chloroaniline
• IUPAC传统名: 2-(^2H₅)benzoyl-4-chloroaniline
• 别名: (2-Amino-5-chlorophenyl)phenylmethanone-d5; 2-Amino-5-chlorobenzylphenone-d5; 2-Benzoyl-4-chloroaniline-d5; 5-Chloro-2-aminobenzophenone-d5; NSC 84157-d5; Oxazepam-d5 Benzophenone-d5; 2-Amino-5-chlorobenzophenone-d5

登记号

• CAS号: 65854-72-0
• PubChem SID: 162254070
• PubChem CID: 21856549

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8576202
• LogD (pH = 7.4): 3.8577163
• Log P: 3.8577175
• 摩尔折射率: 66.1387 cm^3
• 极化性: 24.992409 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - A603492

A labelled metabolite of Diazepam; it had a much weaker anticonvulsant effect.

参考文献

• Hara, T., et al.: J. Med. Chem., 21, 263 (1978)