[4-({[(tert-butoxy)carbonyl](methyl)amino}methyl)phenyl]boronic acid

• ChemBase编号: 308951
• 分子式: C13H20BNO4
• 平均质量: 265.1132
• 单一同位素质量: 265.14853853
• SMILES: C(=O)(N(Cc1ccc(B(O)O)cc1)C)OC(C)(C)C
• Canonical SMILES: OB(c1ccc(cc1)CN(C(=O)OC(C)(C)C)C)O
• InChI: InChI=1S/C13H20BNO4/c1-13(2,3)19-12(16)15(4)9-10-5-7-11(8-6-10)14(17)18/h5-8,17-18H,9H2,1-4H3
• InChIKey: GHRFYNCASJLKQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({[(tert-butoxy)carbonyl](methyl)amino}methyl)phenyl]boronic acid
• IUPAC传统名: 4-{[(tert-butoxycarbonyl)(methyl)amino]methyl}phenylboronic acid
• 别名: (4-{[(tert-butoxycarbonyl)(methyl)amino]methyl}phenyl)boronic acid

登记号

• CAS号: 1287753-35-8
• MDL号: MFCD11506067

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2889566
• LogD (pH = 7.4): 2.2702856
• Log P: 2.2892
• 摩尔折射率: 68.8466 cm^3
• 极化性: 28.32805 Å^3
• 极化表面积: 70.0 Å^2