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

• ChemBase编号: 802055
• 分子式: C13H19BN2O4
• 平均质量: 278.11196
• 单一同位素质量: 278.1437875
• SMILES: c1c(nc(nc1)C(=O)OCC)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CCOC(=O)c1nccc(n1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BN2O4/c1-6-18-11(17)10-15-8-7-9(16-10)14-19-12(2,3)13(4,5)20-14/h7-8H,6H2,1-5H3
• InChIKey: QDOFXWQEUBSAQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate
• IUPAC传统名: ethyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate
• 别名: ETHYL 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIMIDINE-2-CARBOXYLATE

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5076
• LogD (pH = 7.4): 3.5076
• Log P: 3.5076
• 摩尔折射率: 69.1257 cm^3
• 极化性: 28.530622 Å^3
• 极化表面积: 70.54 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: 98%