ethyl 2-(3-chloropyridin-2-yl)-5-oxopyrazolidine-3-carboxylate

• ChemBase编号: 271534
• 分子式: C11H12ClN3O3
• 平均质量: 269.68428
• 单一同位素质量: 269.05671894
• SMILES: N1(C(CC(=O)N1)C(=O)OCC)c1ncccc1Cl
• Canonical SMILES: CCOC(=O)C1CC(=O)NN1c1ncccc1Cl
• InChI: InChI=1S/C11H12ClN3O3/c1-2-18-11(17)8-6-9(16)14-15(8)10-7(12)4-3-5-13-10/h3-5,8H,2,6H2,1H3,(H,14,16)
• InChIKey: GWGIBEMOOVJUPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(3-chloropyridin-2-yl)-5-oxopyrazolidine-3-carboxylate
• IUPAC传统名: ethyl 2-(3-chloropyridin-2-yl)-5-oxopyrazolidine-3-carboxylate
• 别名: ethyl 2-(3-chloropyridin-2-yl)-5-oxopyrazolidine-3-carboxylate

登记号

• MDL号: MFCD09955581
• PubChem SID: 164327444
• PubChem CID: 22280352

理论计算性质

• Acid pKa: 9.769889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2300876
• LogD (pH = 7.4): 1.2289994
• Log P: 1.2306441
• 摩尔折射率: 74.4011 cm^3
• 极化性: 24.892685 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 135 - 137°C
• 疏水性(logP): 1.506

产品相关信息

• 纯度: 95%