2-(3-methylbutoxy)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase编号: 796840
• 分子式: C16H26BNO3
• 平均质量: 291.19354
• 单一同位素质量: 291.2005741
• SMILES: n1c(cc(cc1)B1OC(C(O1)(C)C)(C)C)OCCC(C)C
• Canonical SMILES: CC(CCOc1nccc(c1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C16H26BNO3/c1-12(2)8-10-19-14-11-13(7-9-18-14)17-20-15(3,4)16(5,6)21-17/h7,9,11-12H,8,10H2,1-6H3
• InChIKey: UJEYFFLYHGJYNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbutoxy)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC传统名: 2-(3-methylbutoxy)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• 别名: 2-(Isopentyloxy)-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)pyridine

登记号

• CAS号: 1346707-90-1

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5722966
• LogD (pH = 7.4): 4.5723
• Log P: 4.5723
• 摩尔折射率: 78.7551 cm^3
• 极化性: 32.99074 Å^3
• 极化表面积: 40.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%