1-methyl-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 173643
• 分子式: C8H7N3O2
• 平均质量: 177.16008
• 单一同位素质量: 177.05382648
• SMILES: c12cnc(cc1n(cn2)C)C(=O)O
• Canonical SMILES: Cn1cnc2c1cc(nc2)C(=O)O
• InChI: InChI=1S/C8H7N3O2/c1-11-4-10-6-3-9-5(8(12)13)2-7(6)11/h2-4H,1H3,(H,12,13)
• InChIKey: HCPCXGIYSBQULT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 1-methylimidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 1-Methyl-1H-imidazo[4.5-c]pyridine-6-carboxylic Acid

登记号

• CAS号: 1234014-36-8
• PubChem SID: 164229553
• PubChem CID: 21892209

理论计算性质

• Acid pKa: 2.1865983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5269674
• LogD (pH = 7.4): -3.009104
• Log P: -0.086531
• 摩尔折射率: 44.5925 cm^3
• 极化性: 17.870266 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M313080

Used for the synthesis of phenothiazine derivatives of spinaceamine and 2-azaspinaceamine.

参考文献

• Williams, R., et al.: J. Pharm. Sci., 71, 119 (1978)
• Mashkovskii, M., et al.: Drugs, 393 (1978)
• Yutilov, Y., et al.: Pharma. Chem. J., 35, 15 ( (1978)