1-{2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-4-yl}ethan-1-one

• ChemBase编号: 800775
• 分子式: C14H20BNO3
• 平均质量: 261.1245
• 单一同位素质量: 261.15362391
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1nccc(c1)C(=O)C
• Canonical SMILES: CC(=O)c1ccnc(c1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H20BNO3/c1-10(17)11-6-7-16-12(8-11)9-15-18-13(2,3)14(4,5)19-15/h6-8H,9H2,1-5H3
• InChIKey: SIQWYIIAZLDBND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-4-yl}ethan-1-one
• IUPAC传统名: 1-{2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-4-yl}ethanone
• 别名: 2-(4-ACETYLPYRIDIN-2-YL)METHYL-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

理论计算性质

• Acid pKa: 15.786912
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1315832
• LogD (pH = 7.4): 2.1321921
• Log P: 2.1322
• 摩尔折射率: 68.2718 cm^3
• 极化性: 28.694656 Å^3
• 极化表面积: 48.42 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%