5-[2,2-dimethyl-1-(tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrimidine

• ChemBase编号: 800729
• 分子式: C15H25BN2O2
• 平均质量: 276.1822
• 单一同位素质量: 276.20090845
• SMILES: O1B(OC(C1(C)C)(C)C)C(c1cncnc1)C(C)(C)C
• Canonical SMILES: CC(C(c1cncnc1)B1OC(C(O1)(C)C)(C)C)(C)C
• InChI: InChI=1S/C15H25BN2O2/c1-13(2,3)12(11-8-17-10-18-9-11)16-19-14(4,5)15(6,7)20-16/h8-10,12H,1-7H3
• InChIKey: VEMVNCSFXFMXGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2,2-dimethyl-1-(tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrimidine
• IUPAC传统名: 5-[2,2-dimethyl-1-(tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrimidine
• 别名: 2-(TERT-BUTYLPYRIMIDIN-5-YLMETHYL)-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5774672
• LogD (pH = 7.4): 3.5774996
• Log P: 3.5775
• 摩尔折射率: 75.1079 cm^3
• 极化性: 31.43417 Å^3
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%