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

• ChemBase编号: 802050
• 分子式: C12H19BN2O2
• 平均质量: 234.10246
• 单一同位素质量: 234.15395826
• SMILES: c1c(nc(nc1B1OC(C(O1)(C)C)(C)C)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H19BN2O2/c1-8-7-10(15-9(2)14-8)13-16-11(3,4)12(5,6)17-13/h7H,1-6H3
• InChIKey: LJGAVGJRYADPPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC传统名: 2,4-dimethyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• 别名: 2,4-DIMETHYL-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): 3.5595834
• LogD (pH = 7.4): 3.5595999
• Log P: 3.5596
• 摩尔折射率: 61.9068 cm^3
• 极化性: 25.746412 Å^3
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%