N-(sec-butyl)-6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazin-3-amine | 1588873-92-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四嗪
• 英文名称: N-(sec-butyl)-6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazin-3-amine
• CAS: 1588873-92-0
• 化学式: C₁₁H₁₇N₇
• 分子量: 247.303
• InChiKey: YDXJINZNZHYKNQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.28
• 重原子数：
  18.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  81.41
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  N-(sec-butyl)-6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazin-3-amine 在 硝酸 作用下， 以75%的产率得到N-(sec-butyl)-6-(3,5-dimethyl-1H-pyrazol-1-yl)-N-nitro-1,2,4,5-tetrazin-3-amine
  参考文献：
  名称：

  Synthesis and Properties of Alkylnitramino-1,2,4,5-Tetrazines

  摘要：

  The peculiarities of the nitration reaction under acidic conditions were studied for a series of alkylamino-1,2,4,5-tetrazines. It was found that the extent of N,N'-dialkyl-1,2,4,5-tetrazine-3,6-diamine nitration was determined by the concentration of nitric acid and the selection of alkyl substituents at the exocyclic nitrogen atom. A new method was developed for the preparation of unsymmetrically substituted N,N'-dialkyl-1,2,4,5-tetrazine-3,6-diamines from N-nitro derivatives of N-alkyl-1,2,4,5-tetrazin-3-amines.

  DOI：

  10.1007/s10593-014-1448-9
• 作为产物：
  描述：

  3,6-二(3,5-二甲基-1H-吡唑-1-基)-1,2,4,5-四嗪 、 仲丁胺 以 乙腈 为溶剂， 以82%的产率得到N-(sec-butyl)-6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazin-3-amine
  参考文献：
  名称：

  Synthesis and Properties of Alkylnitramino-1,2,4,5-Tetrazines

  摘要：

  The peculiarities of the nitration reaction under acidic conditions were studied for a series of alkylamino-1,2,4,5-tetrazines. It was found that the extent of N,N'-dialkyl-1,2,4,5-tetrazine-3,6-diamine nitration was determined by the concentration of nitric acid and the selection of alkyl substituents at the exocyclic nitrogen atom. A new method was developed for the preparation of unsymmetrically substituted N,N'-dialkyl-1,2,4,5-tetrazine-3,6-diamines from N-nitro derivatives of N-alkyl-1,2,4,5-tetrazin-3-amines.

  DOI：

  10.1007/s10593-014-1448-9