2-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]acetonitrile

• ChemBase编号: 802074
• 分子式: C13H17BN2O2
• 平均质量: 244.09728
• 单一同位素质量: 244.13830819
• SMILES: C(C#N)c1nc(ccc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: N#CCc1cccc(n1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)11-7-5-6-10(16-11)8-9-15/h5-7H,8H2,1-4H3
• InChIKey: UNJIFINBRQGBSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]acetonitrile
• IUPAC传统名: 2-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]acetonitrile
• 别名: [6-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDIN-2-YL]ACETONITRILE

理论计算性质

• Acid pKa: 11.940036
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1545844
• LogD (pH = 7.4): 3.1545873
• Log P: 3.1546
• 摩尔折射率: 63.7846 cm^3
• 极化性: 26.62753 Å^3
• 极化表面积: 55.14 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%