5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide hydrate

• ChemBase编号: 175088
• 分子式: C13H10Cl2N2O5
• 平均质量: 345.1349
• 单一同位素质量: 343.99667679
• SMILES: c1c(cc(c(c1)O)C(=O)Nc1ccc(cc1Cl)[N+](=O)[O-])Cl.O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)Nc1ccc(cc1Cl)[N+](=O)[O-])O.O
• InChI: InChI=1S/C13H8Cl2N2O4.H2O/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15;/h1-6,18H,(H,16,19);1H2
• InChIKey: ZBXRPLQCPHTHLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide hydrate
• IUPAC传统名: niclosamide hydrate
• 别名: 5-Chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide Hydrate; 2',5-D733ichloro-4'-nitrosalicylanilide Hydrate; Bayluscid; Cestocid; Cestocide; Devermin; Devermine; Helmiantin; Iomesan; Lintex; Mansonil; Mato; N-(2-Chloro-4-nitrophenyl)-5-chlorosalicylamide Hydrate; Yomesan; Zestocarp; Niclosamide Monohydrate

登记号

• CAS号: 73360-56-2
• PubChem SID: 164230998
• PubChem CID: 12296604

理论计算性质

• Acid pKa: 6.8869996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.892324
• LogD (pH = 7.4): 3.2899356
• Log P: 3.909639
• 摩尔折射率: 80.5067 cm^3
• 极化性: 29.329649 Å^3
• 极化表面积: 95.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - N395500

Niclosamide is used as an anthelmintic drug (Cestodes).

参考文献

• Loftsson, T., et al.: J. Pharm. Sci., 85, 1017 (1996)
• Malik, N., et al.: Anti. Cancer Drugs, 10, 767 (1996)
• El-Sayed, M., et al.: Pharm. Res., 18, 23 (1996)