(8-methylquinolin-3-yl)boronic acid

• ChemBase编号: 310195
• 分子式: C10H10BNO2
• 平均质量: 187.0029
• 单一同位素质量: 187.08045897
• SMILES: c1(B(O)O)cc2c(nc1)c(ccc2)C
• Canonical SMILES: OB(c1cnc2c(c1)cccc2C)O
• InChI: InChI=1S/C10H10BNO2/c1-7-3-2-4-8-5-9(11(13)14)6-12-10(7)8/h2-6,13-14H,1H3
• InChIKey: QNMGKSYRNLBGNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (8-methylquinolin-3-yl)boronic acid
• IUPAC传统名: 8-methylquinolin-3-ylboronic acid
• 别名: (8-methyl-3-quinolinyl)boronic acid

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.192383
• LogD (pH = 7.4): 2.160853
• Log P: 2.1964
• 摩尔折射率: 49.566 cm^3
• 极化性: 21.946726 Å^3
• 极化表面积: 53.35 Å^2