[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]boronic acid

• ChemBase编号: 807345
• 分子式: C6H6BF3N2O3
• 平均质量: 221.9296496
• 单一同位素质量: 222.04235712
• SMILES: B(O)(O)c1cnc(nc1)OCC(F)(F)F
• Canonical SMILES: OB(c1cnc(nc1)OCC(F)(F)F)O
• InChI: InChI=1S/C6H6BF3N2O3/c8-6(9,10)3-15-5-11-1-4(2-12-5)7(13)14/h1-2,13-14H,3H2
• InChIKey: AQKQSXGEHZAYIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]boronic acid
• IUPAC传统名: 2-(2,2,2-trifluoroethoxy)pyrimidin-5-ylboronic acid
• 别名: 2-(2,2,2-TRIFLUOROETHOXY)PYRIMIDINE-5-BORONIC ACID

理论计算性质

• Acid pKa: 8.192036
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9083226
• LogD (pH = 7.4): 0.8445247
• Log P: 0.9092
• 摩尔折射率: 39.1271 cm^3
• 极化性: 15.8584585 Å^3
• 极化表面积: 75.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%