| 1037471-38-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• CAS: 1037471-38-7
• 化学式: C₁₁H₇N₅O₄
• 分子量: 273.208
• InChiKey: BVRUYXDAAYNJMT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.37
• 重原子数：
  20.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  130.75
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  4,5-二硝基-1,2-氨基苯 、 2-oxo-2-(1H-pyrrol-2-yl)acetic acid 在 三氟乙酸 作用下， 以 甲苯 为溶剂， 反应 168.0h， 以18%的产率得到
  参考文献：
  名称：

  Efficient synthesis and solid state analysis of 3-(1H-pyrrol-2-yl)quinoxalin-2(1H)-one and 2-(1H-pyrrol-2-yl)-1H-benzo[d]imidazole from pyrrolo-2-ylglyoxyl acid

  摘要：

  The synthesis of new pyrrole-functionalized quinoxalines and benzimidazole is described. Our methodology involves the condensation between 2-oxo-2-(1H-pyrrol-2-yl) acetic acid and differently substituted 1,2-phenylene diamines. Depending on the substitution and on the reaction conditions, the synthesis leads to either the pyrrolyl-quinoxaline or -benzimidazole heterocycles. Further insights concerning the structural arrangement of the pyrrolyl-quinoxaline were obtained by solid state analysis, revealing an inverted pyrrole similar to that observed for 2,3-dipyrrolyl quinoxalines. This observation accounts for the fact that strong dipolar interactions or intermolecular H-bonds may govern the structural arrangement in the solid state. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2008.04.028