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

• ChemBase编号: 800713
• 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)Cc1cnc(cc1)F
• Canonical SMILES: Fc1ccc(cn1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H17BFNO2/c1-11(2)12(3,4)17-13(16-11)7-9-5-6-10(14)15-8-9/h5-6,8H,7H2,1-4H3
• InChIKey: IIEYQXRBGFZKDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine
• IUPAC传统名: 2-fluoro-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine
• 别名: 2-(6-FLUOROPYRIDIN-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): 3.1409
• LogD (pH = 7.4): 3.1409
• Log P: 3.1409
• 摩尔折射率: 59.7883 cm^3
• 极化性: 24.626799 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%