| 244081-31-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 244081-31-0
• 化学式: C₆HClN₈O₈
• 分子量: 348.576
• InChiKey: BHIJDCGQSCGLBE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.03
• 重原子数：
  23.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  221.11
• 氢给体数：
  1.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  在 三氟甲磺酸 作用下， 以 甲苯 为溶剂， 以57%的产率得到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
• 作为产物：
  描述：

  2,4-bis(tert-butyl-NNO-azoxy)-5-chloro-1,3-phenylenediamine 在 五氧化二氮 作用下， 以 乙腈 为溶剂， 以54%的产率得到
  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

文献信息

• Synthesis of 5-amino-6-nitro-1,2,3,4-tetrazine 1,3-dioxide
  作者：A. A. Guskov、M. S. Klenov、A. M. Churakov、V. A. Tartakovsky

  DOI：10.1007/s11172-016-1650-2

  日期：2016.11

  5-Amino-(tert-butyl-NNO-azoxy)-1,2,3,4-tetrazine 1,3-dioxide reacts with nitronium tetra-fluoroborate to give 5-amino-6-nitro-1,2,3,4-tetrazine 1,3-dioxide. This compound is of interest as a new energetic material. A plausible reaction mechanism involves electrophilic substitution of the tert-butyl-NNO-azoxy group by the nitro group.

  5-氨基-(叔丁基-NNO-氮氧基)-1,2,3,4-四嗪 1,3-二氧化物与四氟硼酸铵反应生成 5-氨基-6-硝基-1,2,3,4-四嗪 1,3-二氧化物。这种化合物作为一种新型高能材料备受关注。合理的反应机理是叔丁基-NNO-氮氧基团被硝基亲电取代。