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

• ChemBase编号: 800770
• 分子式: C12H17BFNO2
• 平均质量: 237.0782832
• 单一同位素质量: 237.13363741
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1nccc(c1)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)Cc1nccc(c1)F
• InChI: InChI=1S/C12H17BFNO2/c1-11(2)12(3,4)17-13(16-11)8-10-7-9(14)5-6-15-10/h5-7H,8H2,1-4H3
• InChIKey: WGBADQPMNBNROR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine
• IUPAC传统名: 4-fluoro-2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine
• 别名: 2-(4-FLUOROPYRIDIN-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): 2.9381475
• LogD (pH = 7.4): 2.9628751
• Log P: 2.9632
• 摩尔折射率: 58.0854 cm^3
• 极化性: 24.625595 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%