6-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazin-3-ol | 734532-01-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: 6-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazin-3-ol
• 英文别名: 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1H-1,2,4,5-tetrazin-6-one
• CAS: 734532-01-5
• 化学式: C₇H₇BrN₆O
• 分子量: 271.076
• InChiKey: WHRPDXLVXHFPAB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  84
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  吗啉 、 6-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazin-3-ol 以70%的产率得到morpholinium 6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazin-3-olate
  参考文献：
  名称：

  Replacement of dimethylpyrazolyl group in 1,2,4,5-tetrazines by aliphatic alcohols and water

  摘要：

  Reactions of 3,6-bis(4-R-3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazines and 3-amino-6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazines with aliphatic alcohols and water in the presence of a base involved replacement of the dimethylpyrazolyl group and resulted in the formation of mono- and dialkoxy-1,2,4,5-tetrazines and 6-substituted 3-hydroxy-1,2,4,5-tetrazines. Dissociation constants of the latter were determined by potentiometric titration.

  DOI：

  10.1134/s1070428009070197
• 作为产物：
  描述：

  potassium-6-(2-bromo-3,5-dimethylpyrazol-1-yl)tetrazin-3-olate 在 盐酸 作用下， 以 水 为溶剂， 以92%的产率得到6-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazin-3-ol
  参考文献：
  名称：

  Replacement of dimethylpyrazolyl group in 1,2,4,5-tetrazines by aliphatic alcohols and water

  摘要：

  Reactions of 3,6-bis(4-R-3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazines and 3-amino-6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazines with aliphatic alcohols and water in the presence of a base involved replacement of the dimethylpyrazolyl group and resulted in the formation of mono- and dialkoxy-1,2,4,5-tetrazines and 6-substituted 3-hydroxy-1,2,4,5-tetrazines. Dissociation constants of the latter were determined by potentiometric titration.

  DOI：

  10.1134/s1070428009070197