2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 307266
• 分子式: C9H8ClNO2
• 平均质量: 197.61832
• 单一同位素质量: 197.02435618
• SMILES: c1(c(nc2c(c1)CCC2)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cc2CCCc2nc1Cl
• InChI: InChI=1S/C9H8ClNO2/c10-8-6(9(12)13)4-5-2-1-3-7(5)11-8/h4H,1-3H2,(H,12,13)
• InChIKey: NERLVPPFPICRNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

登记号

• MDL号: MFCD08310610

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26630363
• LogD (pH = 7.4): -1.208099
• Log P: 2.1189797
• 摩尔折射率: 49.4808 cm^3
• 极化性: 18.427973 Å^3
• 极化表面积: 50.19 Å^2