{2-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}boronic acid

• ChemBase编号: 800582
• 分子式: C9H9BF3NO2
• 平均质量: 230.9794696
• 单一同位素质量: 231.06784359
• SMILES: B(O)(O)C1C(C1)c1cnc(cc1)C(F)(F)F
• Canonical SMILES: OB(C1CC1c1ccc(nc1)C(F)(F)F)O
• InChI: InChI=1S/C9H9BF3NO2/c11-9(12,13)8-2-1-5(4-14-8)6-3-7(6)10(15)16/h1-2,4,6-7,15-16H,3H2
• InChIKey: JZYSVJCETUACIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}boronic acid
• IUPAC传统名: 2-[6-(trifluoromethyl)pyridin-3-yl]cyclopropylboronic acid
• 别名: TRANS-2-[6-(TRIFLUOROMETHYL)PYRIDIN-3-YL]CYCLOPROPANEBORONIC ACID

理论计算性质

• Acid pKa: 8.80208
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.086297
• LogD (pH = 7.4): 2.0698178
• Log P: 2.0866
• 摩尔折射率: 45.9005 cm^3
• 极化性: 18.64025 Å^3
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%