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

• ChemBase编号: 802081
• 分子式: C13H18BNO3
• 平均质量: 247.09792
• 单一同位素质量: 247.13797384
• SMILES: C(=O)(C)c1cnc(cc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC(=O)c1ccc(nc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BNO3/c1-9(16)10-6-7-11(15-8-10)14-17-12(2,3)13(4,5)18-14/h6-8H,1-5H3
• InChIKey: KGFANVQJXVJRCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 15.292747
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5955937
• LogD (pH = 7.4): 2.5956
• Log P: 2.5956
• 摩尔折射率: 64.2725 cm^3
• 极化性: 26.844158 Å^3
• 极化表面积: 48.42 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%