[4-chloro-2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]boronic acid

• ChemBase编号: 307454
• 分子式: C11H12BClN2O2
• 平均质量: 250.48918
• 单一同位素质量: 250.06803571
• SMILES: n1(c2c(B(O)O)ccc(c2)Cl)nc(cc1C)C
• Canonical SMILES: Clc1ccc(c(c1)n1nc(cc1C)C)B(O)O
• InChI: InChI=1S/C11H12BClN2O2/c1-7-5-8(2)15(14-7)11-6-9(13)3-4-10(11)12(16)17/h3-6,16-17H,1-2H3
• InChIKey: RHBQEOVZNHLSCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-chloro-2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]boronic acid
• IUPAC传统名: 4-chloro-2-(3,5-dimethylpyrazol-1-yl)phenylboronic acid
• 别名: [4-chloro-2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]boronic acid

登记号

• CAS号: 1287753-38-1
• MDL号: MFCD08059990

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2968209
• LogD (pH = 7.4): 2.2711136
• Log P: 2.2985
• 摩尔折射率: 63.5112 cm^3
• 极化性: 26.01627 Å^3
• 极化表面积: 58.28 Å^2