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

• ChemBase编号: 800772
• 分子式: C13H20BNO3
• 平均质量: 249.1138
• 单一同位素质量: 249.15362391
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)9-10-8-11(16-5)6-7-15-10/h6-8H,9H2,1-5H3
• InChIKey: GFCRPRSKGOZTAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9269718
• LogD (pH = 7.4): 2.5514414
• Log P: 2.571
• 摩尔折射率: 64.3322 cm^3
• 极化性: 27.473671 Å^3
• 极化表面积: 40.58 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%