ethyl (5Z)-5-(N-hydroxyimino)-5-(pyridin-3-yl)pentanoate

• ChemBase编号: 170368
• 分子式: C12H16N2O3
• 平均质量: 236.26704
• 单一同位素质量: 236.11609238
• SMILES: c1ccncc1/C(=N\O)/CCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCC/C(=N/O)/c1cccnc1
• InChI: InChI=1S/C12H16N2O3/c1-2-17-12(15)7-3-6-11(14-16)10-5-4-8-13-9-10/h4-5,8-9,16H,2-3,6-7H2,1H3/b14-11-
• InChIKey: GJLCWKBYOATURA-KAMYIIQDSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (5Z)-5-(N-hydroxyimino)-5-(pyridin-3-yl)pentanoate
• IUPAC传统名: ethyl (5Z)-5-(N-hydroxyimino)-5-(pyridin-3-yl)pentanoate
• 别名: Ethyl 5-Hydroxyimino-5-(3-pyridyl)-pentanoate; δ-(Hydroxyimino)-3-pyridinepentanoic Acid Ethyl Ester; 5-Hydroxyimino-5-(3-pyridyl)-pentanoic Acid Ethyl Ester

登记号

• CAS号: 1076198-21-4
• PubChem SID: 164226278
• PubChem CID: 29981270

理论计算性质

• Acid pKa: 9.968845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0738878
• LogD (pH = 7.4): 1.0933634
• Log P: 1.0948341
• 摩尔折射率: 63.1376 cm^3
• 极化性: 24.513021 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethanol
• 外观: Pale Yellow Oil