ethyl 3-(4-ethoxy-4-oxobutanamido)pyridine-2-carboxylate

• ChemBase编号: 168335
• 分子式: C14H18N2O5
• 平均质量: 294.30312
• 单一同位素质量: 294.12157169
• SMILES: c1nc(c(cc1)NC(=O)CCC(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)CCC(=O)Nc1cccnc1C(=O)OCC
• InChI: InChI=1S/C14H18N2O5/c1-3-20-12(18)8-7-11(17)16-10-6-5-9-15-13(10)14(19)21-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
• InChIKey: RBEOIGKKNHWQON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(4-ethoxy-4-oxobutanamido)pyridine-2-carboxylate
• IUPAC传统名: ethyl 3-(4-ethoxy-4-oxobutanamido)pyridine-2-carboxylate
• 别名: 3-[(4-Ethoxy-4-oxobutanoyl)amino]-2-pyridinecarboxylic Acid Ethyl Ester; 3-[(4-Ethoxy-1,4-dioxobutyl)amino]-2-pyridinecarboxylic Acid Ethyl Ester

登记号

• CAS号: 676596-61-5
• PubChem SID: 162262467
• PubChem CID: 46781522

理论计算性质

• Acid pKa: 11.5447035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5169194
• LogD (pH = 7.4): 1.5169533
• Log P: 1.5169837
• 摩尔折射率: 75.577 cm^3
• 极化性: 28.806751 Å^3
• 极化表面积: 94.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - E891810

A synthetic intermediate for the synthesis of 1-Azakenpaullone and other Kenpaullone derivatives.

参考文献

• Kunick, C., et al.: Bioorg. Med. Chem. Lett., 14, 413 (2004)