3-(dimethoxymethyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase编号: 796939
• 分子式: C14H22BNO4
• 平均质量: 279.13978
• 单一同位素质量: 279.16418859
• SMILES: n1cc(cc(c1)B1OC(C(O1)(C)C)(C)C)C(OC)OC
• Canonical SMILES: COC(c1cncc(c1)B1OC(C(O1)(C)C)(C)C)OC
• InChI: InChI=1S/C14H22BNO4/c1-13(2)14(3,4)20-15(19-13)11-7-10(8-16-9-11)12(17-5)18-6/h7-9,12H,1-6H3
• InChIKey: DNKBTWPHJANTMA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1356110-05-8

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5021634
• LogD (pH = 7.4): 2.504273
• Log P: 2.5043
• 摩尔折射率: 70.9044 cm^3
• 极化性: 30.007875 Å^3
• 极化表面积: 49.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%