3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoropyridine

• ChemBase编号: 309646
• 分子式: C10H13BFNO2
• 平均质量: 209.0251232
• 单一同位素质量: 209.10233728
• SMILES: B1(c2c(nccc2)F)OCC(CO1)(C)C
• Canonical SMILES: CC1(C)COB(OC1)c1cccnc1F
• InChI: InChI=1S/C10H13BFNO2/c1-10(2)6-14-11(15-7-10)8-4-3-5-13-9(8)12/h3-5H,6-7H2,1-2H3
• InChIKey: BOIUONXXHGWEDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoropyridine
• IUPAC传统名: 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoropyridine
• 别名: 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoropyridine

登记号

• MDL号: MFCD18447682

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3626
• LogD (pH = 7.4): 3.3626
• Log P: 3.3626
• 摩尔折射率: 50.298 cm^3
• 极化性: 20.947363 Å^3
• 极化表面积: 31.35 Å^2