N-(2-甲基四唑-5-基)邻苯二甲酰亚胺 | 1204745-43-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 中文名称: N-(2-甲基四唑-5-基)邻苯二甲酰亚胺
• 英文名称: N-(2-methyltetrazol-5-yl)phthalimide
• CAS: 1204745-43-6
• 化学式: C₁₀H₇N₅O₂
• 分子量: 229.198
• InChiKey: CAPQKQKZSXMNFL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.01
• 重原子数：
  17.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  80.98
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  N-(2-甲基四唑-5-基)邻苯二甲酰亚胺 在 一水合肼 、 溶剂黄146 作用下， 以 乙醇 为溶剂， 反应 3.0h， 以84%的产率得到2-甲基-5-氨基-2H-四氮唑
  参考文献：
  名称：

  Energetic Salts of Low‐Symmetry Methylated 5‐Aminotetrazoles

  摘要：

  AbstractIonic salts containing the novel 5‐amino‐2‐methyl‐ and 5‐amino‐1,3‐dimethyltetrazolium cations with energetic anions (perchlorate, nitrate, azide and dinitramide) have been synthesized in high yields and purities and fully characterized. A full structural description by spectroscopic methods (vibrational and 15N NMR spectroscopy) and X‐ray analysis is given. Unexpectedly, salts based on the asymmetric 5‐amino‐1,3‐dimethyltetrazolium cation have higher densities than analogue compounds containing the isomeric 5‐amino‐1,4‐dimethyltetrazolium cation, regardless of the lower symmetry of the former. This can be attributed to secondary interactions between the cation and anion and is reflected in the higher detonation parameters of the new compounds, which represent a new class of nitrogen‐rich, high‐performing materials with low sensitivity and good potential for energetic applications. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)

  DOI：

  10.1002/ejic.200800995
• 作为产物：
  描述：

  N-(1H-tetrazol-5-yl)phthalimide 、 碘甲烷 在 碳酸氢钠 作用下， 以 水 、 丙酮 为溶剂， 以61%的产率得到N-(2-甲基四唑-5-基)邻苯二甲酰亚胺
  参考文献：
  名称：

  Energetic Salts of Low‐Symmetry Methylated 5‐Aminotetrazoles

  摘要：

  AbstractIonic salts containing the novel 5‐amino‐2‐methyl‐ and 5‐amino‐1,3‐dimethyltetrazolium cations with energetic anions (perchlorate, nitrate, azide and dinitramide) have been synthesized in high yields and purities and fully characterized. A full structural description by spectroscopic methods (vibrational and 15N NMR spectroscopy) and X‐ray analysis is given. Unexpectedly, salts based on the asymmetric 5‐amino‐1,3‐dimethyltetrazolium cation have higher densities than analogue compounds containing the isomeric 5‐amino‐1,4‐dimethyltetrazolium cation, regardless of the lower symmetry of the former. This can be attributed to secondary interactions between the cation and anion and is reflected in the higher detonation parameters of the new compounds, which represent a new class of nitrogen‐rich, high‐performing materials with low sensitivity and good potential for energetic applications. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)

  DOI：

  10.1002/ejic.200800995