methyl 3-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-carboxylate

• ChemBase编号: 802064
• 分子式: C12H16BClN2O4
• 平均质量: 298.53044
• 单一同位素质量: 298.08916508
• SMILES: c1(c(ncc(n1)B1OC(C(O1)(C)C)(C)C)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1ncc(nc1Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H16BClN2O4/c1-11(2)12(3,4)20-13(19-11)7-6-15-8(9(14)16-7)10(17)18-5/h6H,1-5H3
• InChIKey: UZBCRMOSZGIHGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-carboxylate
• IUPAC传统名: methyl 3-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-carboxylate
• 别名: METHYL 3-CHLORO-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRAZINE-2-CARBOXYLATE

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8106
• LogD (pH = 7.4): 2.8106
• Log P: 2.8106
• 摩尔折射率: 69.2322 cm^3
• 极化性: 28.712896 Å^3
• 极化表面积: 70.54 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%