2-methyl-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine

• ChemBase编号: 800712
• 分子式: C13H20BNO2
• 平均质量: 233.1144
• 单一同位素质量: 233.15870929
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H20BNO2/c1-10-6-7-11(9-15-10)8-14-16-12(2,3)13(4,5)17-14/h6-7,9H,8H2,1-5H3
• InChIKey: LCZRXFUOPVTJPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine
• IUPAC传统名: 2-methyl-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine
• 别名: 2-(6-METHYLPYRIDIN-3-YLMETHYL)-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): 2.3419435
• LogD (pH = 7.4): 2.7072213
• Log P: 2.7148
• 摩尔折射率: 63.1487 cm^3
• 极化性: 26.726727 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%