4,7-diamino-2-hydroxy-5-phenylpyrrolo[1,2-b]pyridiazine-3,6-dicarbonitrile

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 4,7-diamino-2-hydroxy-5-phenylpyrrolo[1,2-b]pyridiazine-3,6-dicarbonitrile
• 英文别名: 4,7-diamino-2-oxo-5-phenyl-1H-pyrrolo[1,2-b]pyridazine-3,6-dicarbonitrile
• 化学式: C₁₅H₁₀N₆O
• 分子量: 290.284
• InChiKey: VFOARWLSCVXEFI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  22
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  134
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  α-polyfunctional arylmethylenemalonitrile derivative 在 N-溴代丁二酰亚胺(NBS) 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成 4,7-diamino-2-hydroxy-5-phenylpyrrolo[1,2-b]pyridiazine-3,6-dicarbonitrile
  参考文献：
  名称：

  Heterocyclic Synthesis with Nitriles: Synthesis of Some New Thiophene, Pyridazine, Oxazine, Thiopyran, Pyrrole, and Pyrrolo[1,2‐b]pyridazine Derivatives

  摘要：

  2-Phenyl-1,1,3-tricyanopropene[alpha-(cyanomethyl)benzylidene-malononitrile] undergoes bromination with N-bromosuccinimide (NBS) to afford 2-phenyl-1,1,3-tricyano-3-bromopropene: [a(bromocyanomethyl)benzylidene malononitrile]. This bromo derivative undergoes reactions with sodium hydrogen sulfide, hydrazine hydrate, phenyl hydrazine, hydroxylamine hydrochloride, ethyl thioglycollate, urea derivatives, and cyanacetohydrazide to afford thiophene, 4H-pyridazines, 4H-oxazine and 4H-thiopyran, N-substituted pyrrole, and pyrrolo[1,2-b]pyridazine derivatives respectively.

  DOI：

  10.1080/00397910500184727

文献信息

• Heterocyclic Synthesis with Nitriles: Synthesis of Some New Thiophene, Pyridazine, Oxazine, Thiopyran, Pyrrole, and Pyrrolo[1,2‐b]pyridazine Derivatives
  作者：Fathy M. Abdelrazek

  DOI：10.1080/00397910500184727

  日期：2005.9.1

  2-Phenyl-1,1,3-tricyanopropene[alpha-(cyanomethyl)benzylidene-malononitrile] undergoes bromination with N-bromosuccinimide (NBS) to afford 2-phenyl-1,1,3-tricyano-3-bromopropene: [a(bromocyanomethyl)benzylidene malononitrile]. This bromo derivative undergoes reactions with sodium hydrogen sulfide, hydrazine hydrate, phenyl hydrazine, hydroxylamine hydrochloride, ethyl thioglycollate, urea derivatives, and cyanacetohydrazide to afford thiophene, 4H-pyridazines, 4H-oxazine and 4H-thiopyran, N-substituted pyrrole, and pyrrolo[1,2-b]pyridazine derivatives respectively.