5-methyl-2-phenyl-1H-imidazole-4-carboxylic acid

• ChemBase编号: 24749
• 分子式: C11H10N2O2
• 平均质量: 202.2093
• 单一同位素质量: 202.07422757
• SMILES: c1([nH]c(nc1C)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]c(nc1C)c1ccccc1
• InChI: InChI=1S/C11H10N2O2/c1-7-9(11(14)15)13-10(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: NEDPOZZCAYIDNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-phenyl-1H-imidazole-4-carboxylic acid; 4-methyl-2-phenyl-1H-imidazole-5-carboxylic acid
• IUPAC传统名: 5-methyl-2-phenyl-1H-imidazole-4-carboxylic acid; 5-methyl-2-phenyl-3H-imidazole-4-carboxylic acid
• 别名: 5-methyl-2-phenyl-1H-imidazole-4-carboxylic acid; 4-Methyl-2-phenyl-1H-imidazole-5-carboxylic acid

登记号

• CAS号: 28824-94-4
• MDL号: MFCD08276055
• PubChem SID: 160988056
• PubChem CID: 120065

理论计算性质

• Acid pKa: 1.2743891
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.23647925
• LogD (pH = 7.4): -0.9641293
• Log P: 0.3812876
• 摩尔折射率: 66.1483 cm^3
• 极化性: 21.506046 Å^3
• 极化表面积: 65.98 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

• 疏水性(logP): 2.414

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%