2-hydroxy-8-methylquinoline-3-carbaldehyde

• ChemBase编号: 120384
• 分子式: C11H9NO2
• 平均质量: 187.19466
• 单一同位素质量: 187.06332853
• SMILES: n1c(c(cc2c1c(ccc2)C)C=O)O
• Canonical SMILES: O=Cc1cc2cccc(c2nc1O)C
• InChI: InChI=1S/C11H9NO2/c1-7-3-2-4-8-5-9(6-13)11(14)12-10(7)8/h2-6H,1H3,(H,12,14)
• InChIKey: XCBIQEWBCTWEPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-8-methylquinoline-3-carbaldehyde
• IUPAC传统名: 2-hydroxy-8-methylquinoline-3-carbaldehyde
• 别名: 2-hydroxy-8-methylquinoline-3-carbaldehyde

登记号

• CAS号: 101382-54-1
• MDL号: MFCD02995894
• PubChem SID: 162214737
• PubChem CID: 788660

理论计算性质

• Acid pKa: 10.741541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2977035
• LogD (pH = 7.4): 3.297521
• Log P: 3.2977164
• 摩尔折射率: 53.8989 cm^3
• 极化性: 21.218552 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true