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

• ChemBase编号: 143673
• 分子式: C11H18BNO6
• 平均质量: 271.07472
• 单一同位素质量: 271.1227177
• SMILES: B(c1ccc(c2c1ccc(n2)C)OC)(O)O.O.O.O
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)B(O)O.O.O.O
• InChI: InChI=1S/C11H12BNO3.3H2O/c1-7-3-4-8-9(12(14)15)5-6-10(16-2)11(8)13-7;;;/h3-6,14-15H,1-2H3;3*1H2
• InChIKey: YNPCYWXCCHWSPE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18071188
• PubChem SID: 162237890
• PubChem CID: 53398784

理论计算性质

• Acid pKa: 8.680763
• 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
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C11H18BNO6

详细说明

Sigma Aldrich - CBR00606

Other Notes
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