{2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridin-3-yl}boronic acid

• ChemBase编号: 801135
• 分子式: C9H9BF3NO4
• 平均质量: 262.9782696
• 单一同位素质量: 263.05767283
• SMILES: B(O)(O)c1c(nccc1)C1(OCCO1)C(F)(F)F
• Canonical SMILES: OB(c1cccnc1C1(OCCO1)C(F)(F)F)O
• InChI: InChI=1S/C9H9BF3NO4/c11-9(12,13)8(17-4-5-18-8)7-6(10(15)16)2-1-3-14-7/h1-3,15-16H,4-5H2
• InChIKey: DBWRJADFGLYIES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridin-3-yl}boronic acid
• IUPAC传统名: 2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridin-3-ylboronic acid
• 别名: 2-(2-TRIFLUOROMETHYL-[1,3]DIOXOLAN-2-YL)-PYRIDIN-3-YLBORONIC ACID

理论计算性质

• Acid pKa: 8.121348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.01704
• LogD (pH = 7.4): 1.9429253
• Log P: 2.0181
• 摩尔折射率: 49.0115 cm^3
• 极化性: 20.282404 Å^3
• 极化表面积: 71.81 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%