(6-methylquinolin-3-yl)boronic acid

• ChemBase编号: 310185
• 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)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)cc(cn2)B(O)O
• InChI: InChI=1S/C10H10BNO2/c1-7-2-3-10-8(4-7)5-9(6-12-10)11(13)14/h2-6,13-14H,1H3
• InChIKey: YDBDSKYPNQEAIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (6-methylquinolin-3-yl)boronic acid
• IUPAC传统名: 6-methylquinolin-3-ylboronic acid
• 别名: (6-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): 2.1913517
• LogD (pH = 7.4): 2.1610003
• Log P: 2.1964
• 摩尔折射率: 49.566 cm^3
• 极化性: 21.94515 Å^3
• 极化表面积: 53.35 Å^2