[4-(trifluoromethyl)pyrimidin-5-yl]boronic acid

• ChemBase编号: 801491
• 分子式: C5H4BF3N2O2
• 平均质量: 191.9036696
• 单一同位素质量: 192.03179244
• SMILES: B(O)(O)c1c(ncnc1)C(F)(F)F
• Canonical SMILES: OB(c1cncnc1C(F)(F)F)O
• InChI: InChI=1S/C5H4BF3N2O2/c7-5(8,9)4-3(6(12)13)1-10-2-11-4/h1-2,12-13H
• InChIKey: LOZOSZJKDACYGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(trifluoromethyl)pyrimidin-5-yl]boronic acid
• IUPAC传统名: 4-(trifluoromethyl)pyrimidin-5-ylboronic acid
• 别名: 4-(TRIFLUOROMETHYL)PYRIMIDINE-5-BORONIC ACID

理论计算性质

• Acid pKa: 7.6634583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78554463
• LogD (pH = 7.4): 0.60007846
• Log P: 0.7885
• 摩尔折射率: 32.8695 cm^3
• 极化性: 13.288533 Å^3
• 极化表面积: 66.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%