3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carboxylic acid

• ChemBase编号: 308044
• 分子式: C9H7FN2O2
• 平均质量: 194.1624832
• 单一同位素质量: 194.04915569
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)O
• Canonical SMILES: OC(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C9H7FN2O2/c1-5-3-2-4-6-11-7(9(13)14)8(10)12(5)6/h2-4H,1H3,(H,13,14)
• InChIKey: GSSTWOCERRXBNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carboxylic acid
• IUPAC传统名: 3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carboxylic acid
• 别名: 3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carboxylic acid

登记号

• MDL号: MFCD08700329

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5062201
• LogD (pH = 7.4): -2.1411312
• Log P: 0.8397402
• 摩尔折射率: 48.1412 cm^3
• 极化性: 17.192556 Å^3
• 极化表面积: 54.6 Å^2