8-amino-6-chloro-5,7-dinitrobenzo-1,2,3,4-tetrazine-1,3-di-N-oxide | 244081-32-1

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: 8-amino-6-chloro-5,7-dinitrobenzo-1,2,3,4-tetrazine-1,3-di-N-oxide
• CAS: 244081-32-1
• 化学式: C₆H₂ClN₇O₆
• 分子量: 303.578
• InChiKey: DAAJVYWLEXYCKQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.05
• 重原子数：
  20.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  191.96
• 氢给体数：
  1.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  8-amino-6-chloro-5,7-dinitrobenzo-1,2,3,4-tetrazine-1,3-di-N-oxide 在 硝酸钾-15N 作用下， 以 硫酸 为溶剂， 生成
  参考文献：
  名称：

  Synthesis of 1,2,3,4-Tetrazino[5,6-f]benzo-1,2,3,4-tetrazine 1,3,7,9-Tetra-N-oxides

  摘要：

  [GRAPHICS]The novel heterocyclic system 10 with the phenanthrene type skeleton, in which the benzene ring is annulated with two 1,2,3,4 tetrazine 1,3 di-N-oxide rings, is of considerable interest in the context of the high nitrogen system stability and from a heteroaromaticity standpoint. The step by step synthetic approach to this system involves treatment of 5 with N2O5, resulting in the first 1,2,3,4 tetrazine 1,3 dioxide ring formation, The following displacement of the chlorine atom at the 6-position with ammonia and subsequent repeated treatment with N2O5 results in the second 1,2,3,4 tetrazine 1,3 dioxide ring formation. The structure of 10 was confirmed by a C-13 and N-14 NMR Study.

  DOI：

  10.1021/ol990713q
• 作为产物：
  描述：

  2,4-bis(tert-butyl-NNO-azoxy)-5-chloro-1,3-phenylenediamine 在 三氟甲磺酸 、 五氧化二氮 作用下， 以 甲苯 、 乙腈 为溶剂， 生成 8-amino-6-chloro-5,7-dinitrobenzo-1,2,3,4-tetrazine-1,3-di-N-oxide
  参考文献：
  名称：

  Synthesis of 1,2,3,4-Tetrazino[5,6-f]benzo-1,2,3,4-tetrazine 1,3,7,9-Tetra-N-oxides

  摘要：

  [GRAPHICS]The novel heterocyclic system 10 with the phenanthrene type skeleton, in which the benzene ring is annulated with two 1,2,3,4 tetrazine 1,3 di-N-oxide rings, is of considerable interest in the context of the high nitrogen system stability and from a heteroaromaticity standpoint. The step by step synthetic approach to this system involves treatment of 5 with N2O5, resulting in the first 1,2,3,4 tetrazine 1,3 dioxide ring formation, The following displacement of the chlorine atom at the 6-position with ammonia and subsequent repeated treatment with N2O5 results in the second 1,2,3,4 tetrazine 1,3 dioxide ring formation. The structure of 10 was confirmed by a C-13 and N-14 NMR Study.

  DOI：

  10.1021/ol990713q