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

• ChemBase编号: 24675
• 分子式: C5H6N2O2
• 平均质量: 126.11334
• 单一同位素质量: 126.04292744
• SMILES: c1(c(nc[nH]1)C)C(=O)O
• Canonical SMILES: Cc1nc[nH]c1C(=O)O
• InChI: InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)
• InChIKey: ULHLTDXPKWELHQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1457-59-6
• MDL号: MFCD12827531; MFCD00233368
• PubChem SID: 160987982
• PubChem CID: 73825

理论计算性质

• Acid pKa: 0.96893525
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2184123
• LogD (pH = 7.4): -2.0308237
• Log P: -1.1862655
• 摩尔折射率: 31.0467 cm^3
• 极化性: 11.345513 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false