2-bromo-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]acetamide

• ChemBase编号: 162723
• 分子式: C15H10BrCl2NO2
• 平均质量: 387.0554
• 单一同位素质量: 384.92719593
• SMILES: c1cccc(c1Cl)C(=O)c1cc(ccc1NC(=O)CBr)Cl
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1C(=O)c1ccccc1Cl)Cl
• InChI: InChI=1S/C15H10BrCl2NO2/c16-8-14(20)19-13-6-5-9(17)7-11(13)15(21)10-3-1-2-4-12(10)18/h1-7H,8H2,(H,19,20)
• InChIKey: JQMAWYRGSOSWNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]acetamide
• IUPAC传统名: 2-bromo-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]acetamide
• 别名: 2-Bromo-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]acetamide; 2-Bromo-4'-chloro-2'-(o-chlorobenzoyl)acetanilide; 2-Bromo-acetamide-2',5-dichlorobenzophenone; 2-BroMo-N-(4-chloro-2-(2-chlorobenzoyl)phenyl)acetaMide

登记号

• CAS号: 5504-92-7
• PubChem SID: 162256858
• PubChem CID: 79640

理论计算性质

• Acid pKa: 12.349288
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.2512374
• LogD (pH = 7.4): 5.251233
• Log P: 5.251238
• 摩尔折射率: 88.8428 cm^3
• 极化性: 33.413986 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: White Crystals

安全信息

• 保存条件: -20°C Freezer, Under inert atmosphere

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - B678960

Used in the synthesis of Cloxazolam and its metabolites.

参考文献

• Ji, M. et al.: Zhongguo Yaoke Daxue Xuebao 24, 180 (1993)
• Ji, M. et al.: Zhongguo Yaoke Daxue Xuebao 25, 69 (1994).