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

• ChemBase编号: 173826
• 分子式: C5H6N2O2
• 平均质量: 126.11334
• 单一同位素质量: 126.04292744
• SMILES: n1cc([nH]c1C)C(=O)O
• Canonical SMILES: Cc1ncc([nH]1)C(=O)O
• InChI: InChI=1S/C5H6N2O2/c1-3-6-2-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)
• InChIKey: DTUIYOVMTFYCBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1H-imidazole-4-carboxylic acid; 2-methyl-1H-imidazole-5-carboxylic acid
• IUPAC传统名: 2-methyl-1H-imidazole-4-carboxylic acid; 2-methyl-3H-imidazole-4-carboxylic acid
• 别名: 2-methyl-1H-imidazole-4-carboxylic acid; 2-Methyl-4-imidazolecarboxylic Acid; 2-Methyl-1H-Imidazole-4-carboxylic Acid; 2-Methyl-4-carboxyimidazole; NSC 109147; 2-Methyl-1H-imidazole-5-carboxylic Acid

登记号

• CAS号: 1457-58-5
• MDL号: MFCD00233363; MFCD00234110
• PubChem SID: 164229736
• PubChem CID: 73824

理论计算性质

• Acid pKa: 1.2064427
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7507823
• LogD (pH = 7.4): -1.9478048
• Log P: -1.7472029
• 摩尔折射率: 30.5872 cm^3
• 极化性: 11.342569 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: 239 - 241°C
• 疏水性(logP): 0.616

产品相关信息

• 纯度: 95%; 95+%; 97%; 98%

详细说明

Toronto Research Chemicals - M313010

An intermediate for the preparation of heteroaryl oxadiazole derivative useful for the treatment of hyperproliferative and angiogenesis disorders.

参考文献

• Barnard, E.A., et al.: Pharmacol. Rev., 50, 291 (1998)
• Johnston, G.A.R., et al.: Curr. Pharm. Des., 11, 1867 (1998)