3-nitro-2-(hydroxyimino)acetophenone | 111336-75-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-nitro-2-(hydroxyimino)acetophenone
• 英文别名: m-nitro-ο-isonitrosoacetophenone；(3-nitro-phenyl)-glyoxal-2-oxime；(3-Nitro-phenyl)-glyoxal-2-oxim；3-Nitro-1¹-oxo-1²-oximino-1-aethyl-benzol；3-Nitro-benzoylformaldoxim；(2E)-2-hydroxyimino-1-(3-nitrophenyl)ethanone
• CAS: 111336-75-5
• 化学式: C₈H₆N₂O₄
• 分子量: 194.147
• InChiKey: XWVCMTJHJLOXSG-WEVVVXLNSA-N

物化性质

• 沸点：
  405.6±47.0 °C(Predicted)
• 密度：
  1.41±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.24
• 重原子数：
  14.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  92.8
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  3-nitro-2-(hydroxyimino)acetophenone 在 对甲苯磺酸 、 一水合肼 作用下， 以 乙醇 为溶剂， 生成 6-(m-nitrophenyl)-asym-triazine 4-oxide
  参考文献：
  名称：

  Electronic spectra of asym-triazinyl groups

  摘要：

  DOI：

  10.1007/bf00663866
• 作为产物：
  描述：

  间硝基苯乙酮 在 盐酸 、 亚硝酸异戊酯 作用下， 以 乙醚 为溶剂， 以45%的产率得到3-nitro-2-(hydroxyimino)acetophenone
  参考文献：
  名称：

  Electronic spectra of asym-triazinyl groups

  摘要：

  DOI：

  10.1007/bf00663866

文献信息

• Synthesis of 2H-imidazole 1-oxides and stable nitroxyl radicals based on them
  作者：I. A. Kirilyuk、I. A. Grigor'ev、L. B. Volodarskii

  DOI：10.1007/bf00960421

  日期：1991.9

  2H-Imidazole 1-oxides containing an aldonitrone group in the heterocyclic ring are obtained by the condensation of hydroximinomethyl ketones with ketones and ammonium acetate. Their oxidation with lead dioxide in methanol gives stable nitroxyl radicals - 5,5-dimethoxy-3-imidazoline-1-oxyls.
• Camps, Archiv der Pharmazie, 1902, vol. 240, p. 18
  作者：Camps

  DOI：——

  日期：——
• Novel Arylpyrazino[2,3-<i>c</i>][1,2,6]thiadiazine 2,2-Dioxides as Platelet Aggregation Inhibitors. 2. Optimization by Quantitative Structure−Activity Relationships
  作者：Nuria Campillo、Pilar Goya、Juan A. Páez

  DOI：10.1021/jm981104b

  日期：1999.8.1

  In the previous paper (Part 1), we described the synthesis and antiplatelet activity of a series of phenyl- and heteroarylpyrazino[2,3-c][1,2,6]thiadiazine 2,2-dioxides. In this paper, we report the optimization of the platelet aggregation inhibitory activity by an iterative sequence of quantitative structure-activity relationship studies which encompassed synthesis and evaluation of the effects of structure variations at the 1-, 6-, and 7-positions of the heterocyclic system. A model has been established that correctly correlates antiplatelet activity in this series with the partial atomic charges calculated by a local density functional ab initio method. As a result of this study, the experimental platelet aggregation inhibitory activity of the lead compound was improved 300-fold.