{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}boronic acid

• ChemBase编号: 307432
• 分子式: C12H18BNO2
• 平均质量: 219.08782
• 单一同位素质量: 219.14305922
• SMILES: N1(C(c2ccc(B(O)O)cc2)C)CCCC1
• Canonical SMILES: OB(c1ccc(cc1)C(N1CCCC1)C)O
• InChI: InChI=1S/C12H18BNO2/c1-10(14-8-2-3-9-14)11-4-6-12(7-5-11)13(15)16/h4-7,10,15-16H,2-3,8-9H2,1H3
• InChIKey: NQLHGKJEUGXKQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[1-(pyrrolidin-1-yl)ethyl]phenyl}boronic acid
• IUPAC传统名: 4-[1-(pyrrolidin-1-yl)ethyl]phenylboronic acid
• 别名: [4-(1-pyrrolidin-1-ylethyl)phenyl]boronic acid

登记号

• CAS号: 868395-81-7
• MDL号: MFCD08059976

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2369041
• LogD (pH = 7.4): 0.36088526
• Log P: 1.361719
• 摩尔折射率: 61.106 cm^3
• 极化性: 25.383995 Å^3
• 极化表面积: 43.7 Å^2