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

• ChemBase编号: 802043
• 分子式: C11H17BN2O2
• 平均质量: 220.07588
• 单一同位素质量: 220.13830819
• SMILES: c1c(nc(nc1)C)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cc1nccc(n1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H17BN2O2/c1-8-13-7-6-9(14-8)12-15-10(2,3)11(4,5)16-12/h6-7H,1-5H3
• InChIKey: XRVMTYLIMODPMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC传统名: 2-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• 别名: 2-METHYL-4-(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): 3.3889968
• LogD (pH = 7.4): 3.389
• Log P: 3.389
• 摩尔折射率: 57.3153 cm^3
• 极化性: 23.983555 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%