ethyl 4-oxo-4-(pyridin-3-yl)butanoate

• ChemBase编号: 168711
• 分子式: C11H13NO3
• 平均质量: 207.22582
• 单一同位素质量: 207.08954328
• SMILES: c1cncc(c1)C(=O)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCC(=O)c1cccnc1
• InChI: InChI=1S/C11H13NO3/c1-2-15-11(14)6-5-10(13)9-4-3-7-12-8-9/h3-4,7-8H,2,5-6H2,1H3
• InChIKey: PCCAREBWDSOBIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxo-4-(pyridin-3-yl)butanoate
• IUPAC传统名: ethyl 4-oxo-4-(pyridin-3-yl)butanoate
• 别名: Ethyl 4-Oxo-4-(3-pyridyl)butanoate; ethyl 4-oxo-4-(pyridin-3-yl)butanoate

登记号

• CAS号: 59086-27-0
• MDL号: MFCD01320356
• PubChem SID: 162262843
• PubChem CID: 4248889

理论计算性质

• Acid pKa: 13.057028
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6329731
• LogD (pH = 7.4): 0.64068526
• Log P: 0.6407857
• 摩尔折射率: 54.7149 cm^3
• 极化性: 21.317558 Å^3
• 极化表面积: 56.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane
• 外观: Light Yellow Oil
• 沸点: 99-100°C/0.035 Torr
• 疏水性(logP): 1.157

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - E925400

Precursor of N-substituted cotinine analogues as well as norcotinine.

参考文献

• J. Org. Chem., 43, 2860 (1978)