2-methyl-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase编号: 10989
• 分子式: C9H8N2O2
• 平均质量: 176.17202
• 单一同位素质量: 176.05857751
• SMILES: n1c([nH]c2c1ccc(C(=O)O)c2)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C9H8N2O2/c1-5-10-7-3-2-6(9(12)13)4-8(7)11-5/h2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: GZHWABCBKGMLIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1H-1,3-benzodiazole-6-carboxylic acid; 2-methyl-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 2-methyl-3H-1,3-benzodiazole-5-carboxylic acid; 2-methyl-1H-1,3-benzodiazole-5-carboxylic acid
• 别名: 2-Methyl-3H-benzoimidazole-5-carboxylic acid; 2-Methyl-3H-benzimidazole-5-carboxylic acid; 2-Methyl-1H-benzimidazole-5-carboxylic acid; 2-Methyl-1H-benzimidazole-6-carboxylic acid; 2-methyl-1H-benzo[d]imidazole-5-carboxylic acid; 2-methylbenzimidazole-5-carboxylic acid

登记号

• CAS号: 709-19-3
• MDL号: MFCD00800488
• PubChem SID: 160974296
• PubChem CID: 1132609

理论计算性质

• Acid pKa: 2.1445575
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.63310283
• LogD (pH = 7.4): -1.428583
• Log P: -0.5980138
• 摩尔折射率: 46.6654 cm^3
• 极化性: 18.73168 Å^3
• 极化表面积: 65.98 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

• 熔点: 300-314°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Store under Argon
• TSCA收录: false

产品相关信息

• 纯度: 98%