8-hydroxy-5,7-dimethylquinoline-2-carboxylic acid

• ChemBase编号: 310627
• 分子式: C12H11NO3
• 平均质量: 217.22064
• 单一同位素质量: 217.07389322
• SMILES: c12nc(C(=O)O)ccc1c(cc(c2O)C)C
• Canonical SMILES: OC(=O)c1ccc2c(n1)c(O)c(cc2C)C
• InChI: InChI=1S/C12H11NO3/c1-6-5-7(2)11(14)10-8(6)3-4-9(13-10)12(15)16/h3-5,14H,1-2H3,(H,15,16)
• InChIKey: HNQUASTWMINBKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-hydroxy-5,7-dimethylquinoline-2-carboxylic acid
• IUPAC传统名: 8-hydroxy-5,7-dimethylquinoline-2-carboxylic acid
• 别名: 8-hydroxy-5,7-dimethylquinoline-2-carboxylic acid

登记号

• CAS号: 66556-23-8
• MDL号: MFCD00168973

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.95361423
• LogD (pH = 7.4): -0.16656038
• Log P: 1.0627391
• 摩尔折射率: 58.9268 cm^3
• 极化性: 23.40789 Å^3
• 极化表面积: 70.42 Å^2