1,5-diethyl (2Z)-2-(hydroxyimino)-3-oxopentanedioate

• ChemBase编号: 170662
• 分子式: C9H13NO6
• 平均质量: 231.20262
• 单一同位素质量: 231.07428714
• SMILES: C(=O)(CC(=O)/C(=N/O)/C(=O)OCC)OCC
• Canonical SMILES: CCOC(=O)CC(=O)/C(=N/O)/C(=O)OCC
• InChI: InChI=1S/C9H13NO6/c1-3-15-7(12)5-6(11)8(10-14)9(13)16-4-2/h14H,3-5H2,1-2H3/b10-8-
• InChIKey: IUBHIMWXYDFMLJ-NTMALXAHSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-diethyl (2Z)-2-(hydroxyimino)-3-oxopentanedioate
• IUPAC传统名: 1,5-diethyl (2Z)-2-(hydroxyimino)-3-oxopentanedioate
• 别名: 2-(Hydroxyimino)-3-oxo-pentanedioic Acid Diethyl Ester; 2,3-Dioxo-glutaric Acid Diethyl Ester 2-Oxime; 2-(Hydroxyimino)-3-oxo-pentanedioic Acid 1,5-Diethyl Ester

登记号

• CAS号: 996-75-8
• PubChem SID: 164226572
• PubChem CID: 21855957

理论计算性质

• Acid pKa: 0.80294347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8788393
• LogD (pH = 7.4): -0.88167596
• Log P: 1.4955392
• 摩尔折射率: 52.5369 cm^3
• 极化性: 20.563997 Å^3
• 极化表面积: 102.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Diethyl Ether; Ethyl Acetate

详细说明

Toronto Research Chemicals - H943315

Used in the preparation of Isoxazole derivatives.

参考文献

• Silverman, R.: J. Heterocyc. Chem. 15, 1519 (1978)