5,6-dichloro-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 81190
• 分子式: C8H6Cl2N2
• 平均质量: 201.05264
• 单一同位素质量: 199.99080356
• SMILES: n1c([nH]c2c1cc(c(c2)Cl)Cl)C
• Canonical SMILES: Cc1[nH]c2c(n1)cc(c(c2)Cl)Cl
• InChI: InChI=1S/C8H6Cl2N2/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h2-3H,1H3,(H,11,12)
• InChIKey: WMOBNOCVMZFPEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dichloro-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 5,6-dichloro-2-methyl-1H-1,3-benzodiazole
• 别名: 5,6-Dichloro-2-methyl-1H-benzimidazole; 5,6-Dichloro-2-methylbenzimidazole; 5,6-Dichloro-2-methyl-1H-benzimidazole

登记号

• CAS号: 6478-79-1
• MDL号: MFCD00276973
• PubChem SID: 162068309
• PubChem CID: 608319

理论计算性质

• Acid pKa: 12.378336
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.8870986
• LogD (pH = 7.4): 2.5652137
• Log P: 2.5906582
• 摩尔折射率: 49.0188 cm^3
• 极化性: 20.177755 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 238-240°C

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - D435360

5,6-Dichloro-2-methylbenzimidazole is a benzimidazole with antiparasitic activity. It also shows aminopyrine demethylase-inhibiting activity.

参考文献

• Murray, M. et al.: J. Med. Chem., 25, 887 (1982)
• Valdez, J. et al.: Bioorg. Med. Chem., 12, 2221 (1982)