4-tert-butyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

• ChemBase编号: 802053
• 分子式: C14H23BN2O2
• 平均质量: 262.15562
• 单一同位素质量: 262.18525839
• SMILES: c1c(ncnc1B1OC(C(O1)(C)C)(C)C)C(C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ncnc(c1)C(C)(C)C
• InChI: InChI=1S/C14H23BN2O2/c1-12(2,3)10-8-11(17-9-16-10)15-18-13(4,5)14(6,7)19-15/h8-9H,1-7H3
• InChIKey: DJMLSGDMNVYISA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC传统名: 4-tert-butyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• 别名: 4-TERT-BUTYL-6-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIMIDINE

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4920993
• LogD (pH = 7.4): 4.4921
• Log P: 4.4921
• 摩尔折射率: 70.9848 cm^3
• 极化性: 29.504168 Å^3
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%