2,4-dimethyl-6-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine

• ChemBase编号: 800771
• 分子式: C14H22BNO2
• 平均质量: 247.14098
• 单一同位素质量: 247.17435935
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1nc(cc(c1)C)C
• Canonical SMILES: Cc1cc(CB2OC(C(O2)(C)C)(C)C)nc(c1)C
• InChI: InChI=1S/C14H22BNO2/c1-10-7-11(2)16-12(8-10)9-15-17-13(3,4)14(5,6)18-15/h7-8H,9H2,1-6H3
• InChIKey: DJMSJWMWBWWHMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-6-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine
• IUPAC传统名: 2,4-dimethyl-6-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine
• 别名: 2-(4,6-DIMETHYLPYRIDIN-2-YL)METHYL-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7435334
• LogD (pH = 7.4): 3.438563
• Log P: 3.4615
• 摩尔折射率: 67.5017 cm^3
• 极化性: 28.491632 Å^3
• 极化表面积: 31.35 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%