ethyl 1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 801891
• 分子式: C13H21BN2O4
• 平均质量: 280.12784
• 单一同位素质量: 280.15943756
• SMILES: CC1(C)OB(OC1(C)C)c1n(nc(c1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1nn(c(c1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C13H21BN2O4/c1-7-18-11(17)9-8-10(16(6)15-9)14-19-12(2,3)13(4,5)20-14/h8H,7H2,1-6H3
• InChIKey: PAWIGDVBKPYTID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-3-carboxylate
• 别名: 3-(ETHOXYCARBONYL)-1-METHYLPYRAZOLE-5-BORONIC ACID PINACOL ESTER

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4062
• LogD (pH = 7.4): 2.4062
• Log P: 2.4062
• 摩尔折射率: 80.2717 cm^3
• 极化性: 28.889687 Å^3
• 极化表面积: 62.58 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%