{4-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]phenyl}boronic acid

• ChemBase编号: 239563
• 分子式: C12H12BNO3
• 平均质量: 229.03958
• 单一同位素质量: 229.09102365
• SMILES: n1(c(=O)cccc1)Cc1ccc(B(O)O)cc1
• Canonical SMILES: OB(c1ccc(cc1)Cn1ccccc1=O)O
• InChI: InChI=1S/C12H12BNO3/c15-12-3-1-2-8-14(12)9-10-4-6-11(7-5-10)13(16)17/h1-8,16-17H,9H2
• InChIKey: FCZQOPXXWYEQJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]phenyl}boronic acid
• IUPAC传统名: 4-[(2-oxopyridin-1-yl)methyl]phenylboronic acid
• 别名: {4-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]phenyl}boronic acid

登记号

• MDL号: MFCD16198393
• PubChem SID: 164295473
• PubChem CID: 54970488

理论计算性质

• Acid pKa: 8.749067
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0068567
• LogD (pH = 7.4): 1.9881833
• Log P: 2.0071
• 摩尔折射率: 62.1001 cm^3
• 极化性: 24.574177 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.135

产品相关信息

• 纯度: 95%