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

• ChemBase编号: 796553
• 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)OCCCCC
• Canonical SMILES: CCCCCOc1nccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H26BNO3/c1-6-7-8-11-19-14-12-13(9-10-18-14)17-20-15(2,3)16(4,5)21-17/h9-10,12H,6-8,11H2,1-5H3
• InChIKey: DYQNWMAWHOMWLB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1346707-89-8

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.638097
• LogD (pH = 7.4): 4.6381
• Log P: 4.6381
• 摩尔折射率: 78.8075 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: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%