4,5-diaza-3,6-dimethyl-3,5-octadiene-2,7-dione-2,7-dioxime | 105804-67-9

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 4,5-diaza-3,6-dimethyl-3,5-octadiene-2,7-dione-2,7-dioxime
• 英文别名: 2,3-butanedione mono[(2-hydroxyimino)-1-methylpropylidene]hydrazone oxime；(NE)-N-[(3E)-3-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]hydrazinylidene]butan-2-ylidene]hydroxylamine
• CAS: 105804-67-9
• 化学式: C₈H₁₄N₄O₂
• 分子量: 198.225
• InChiKey: PCJWXOPHXZGOHE-HFBXSBKTSA-N

物化性质

• 熔点：
  238 °C(Solv: ethanol (64-17-5))
• 沸点：
  369.5±25.0 °C(Predicted)
• 密度：
  1.15±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  89.9
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4,5-diaza-3,6-dimethyl-3,5-octadiene-2,7-dione-2,7-dioxime 在 NaOH 作用下， 以 乙醇 、 丙酮 为溶剂， 生成 [(copper)4(2,3-butanedione mono[(2-hydroxyimino)-1-methylpropylidene]hydrazone oxime(-2H))2(1,10-phenanthroline)2](perchlorate)4
  参考文献：
  名称：

  Synthesis and Structural Studies of Hydrazone Dioxime Ligand and Its Cu(II) and Ni(II) Complexes

  摘要：

  A hydrazone oxime (H2L) has been prepared in EtOH by reacting 2-hydrazine hydrate (2) with 2,3-butanedione monoxime (1). Homodinuclear copper(II), nickel(II), homotetranuclear copper(II), and heterotetranuclear copper(II)-nickel(II) complexes of H2L have been prepared. The metal complexes have been characterized by elemental analyses, magnetic moments, infrared (IR), ultraviolet-visible (UV-vis), and mass and thermal analyses studies. The dinuclear copper(II) and nickel(II) complexes of H2L were found to have a 1: 1 metal: ligand ratio. In addition, total energy and heat formation for ligands (H2L and DHyLH(2)) by semiempirical PM3 calculations have shown that H2L is more stable than DHyLH(2).

  DOI：

  10.1080/15533174.2011.591352
• 作为产物：
  描述：

  2,3-丁二酮,单肟,(E)- 在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 24.0h， 以62%的产率得到4,5-diaza-3,6-dimethyl-3,5-octadiene-2,7-dione-2,7-dioxime
  参考文献：
  名称：

  Synthesis and Structural Studies of Hydrazone Dioxime Ligand and Its Cu(II) and Ni(II) Complexes

  摘要：

  A hydrazone oxime (H2L) has been prepared in EtOH by reacting 2-hydrazine hydrate (2) with 2,3-butanedione monoxime (1). Homodinuclear copper(II), nickel(II), homotetranuclear copper(II), and heterotetranuclear copper(II)-nickel(II) complexes of H2L have been prepared. The metal complexes have been characterized by elemental analyses, magnetic moments, infrared (IR), ultraviolet-visible (UV-vis), and mass and thermal analyses studies. The dinuclear copper(II) and nickel(II) complexes of H2L were found to have a 1: 1 metal: ligand ratio. In addition, total energy and heat formation for ligands (H2L and DHyLH(2)) by semiempirical PM3 calculations have shown that H2L is more stable than DHyLH(2).

  DOI：

  10.1080/15533174.2011.591352

文献信息

• Synthesis, spectroscopic and magnetic properties of copper(II) complexes of novel polyaza chain molecules
  作者：R. Bariz、C. Brémard、G. Nowogrocki、S. Sueur

  DOI：10.1016/s0277-5387(00)86793-5

  日期：1990.1
• ——
  作者：Ya. Z. Voloshin、O. A. Varzatskii、I. I. Vorontsov、M. Yu. Antipin、E. Yu. Tkachenko

  DOI：10.1023/a:1019617803429

  日期：——

  Condensation of diacetyl monoxime hydrazone with diacetyl, hexane-3,4-dione, and glyoxal in MeOH afforded potentially hexadentate bisazine dioximes. The crystal and molecular structure of the condensation product with diacetyl was established by X-ray diffraction analysis. The reactions of the resulting azine oximes with Fe2+ ions in the presence of Lewis acids were studied.