(8-methoxy-2-methylquinolin-5-yl)boronic acid dihydrate

• ChemBase编号: 310227
• 分子式: C11H16BNO5
• 平均质量: 253.05944
• 单一同位素质量: 253.11215302
• SMILES: c12c(nc(cc2)C)c(ccc1B(O)O)OC.O.O
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)B(O)O.O.O
• InChI: InChI=1S/C11H12BNO3.2H2O/c1-7-3-4-8-9(12(14)15)5-6-10(16-2)11(8)13-7;;/h3-6,14-15H,1-2H3;2*1H2
• InChIKey: IYHYYOOETYUFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (8-methoxy-2-methylquinolin-5-yl)boronic acid dihydrate
• IUPAC传统名: 8-methoxy-2-methylquinolin-5-ylboronic acid dihydrate
• 别名: (8-methoxy-2-methyl-5-quinolinyl)boronic acid dihydrate

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6467727
• LogD (pH = 7.4): 1.6250399
• Log P: 1.6471
• 摩尔折射率: 55.5795 cm^3
• 极化性: 24.441694 Å^3
• 极化表面积: 62.58 Å^2