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

• ChemBase编号: 800773
• 分子式: C14H20BNO4
• 平均质量: 277.1239
• 单一同位素质量: 277.14853853
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1nccc(c1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccnc(c1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H20BNO4/c1-13(2)14(3,4)20-15(19-13)9-11-8-10(6-7-16-11)12(17)18-5/h6-8H,9H2,1-5H3
• InChIKey: HVWLXFXTYHPQMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine-4-carboxylate
• IUPAC传统名: methyl 2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine-4-carboxylate
• 别名: 2-(4-METHOXYCARBONYLPYRIDIN-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): 2.969964
• LogD (pH = 7.4): 2.9712832
• Log P: 2.9713
• 摩尔折射率: 69.8943 cm^3
• 极化性: 29.391233 Å^3
• 极化表面积: 57.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%