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

• ChemBase编号: 801892
• 分子式: C12H19BN2O4
• 平均质量: 266.10126
• 单一同位素质量: 266.1437875
• SMILES: CC1(C)OB(OC1(C)C)c1[nH]nc(c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]c(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H19BN2O4/c1-6-17-10(16)8-7-9(15-14-8)13-18-11(2,3)12(4,5)19-13/h7H,6H2,1-5H3,(H,14,15)
• InChIKey: JNESQBVKELBKJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 7.7352557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.457242
• LogD (pH = 7.4): 2.2995653
• Log P: 2.4597
• 摩尔折射率: 65.0557 cm^3
• 极化性: 27.134983 Å^3
• 极化表面积: 73.44 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%