3-chloromethyl-7-phenyl-3,7-dihydro-4H-pyrazolo[3,4-d][1,2,3]triazin-4-one | 1394042-50-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-chloromethyl-7-phenyl-3,7-dihydro-4H-pyrazolo[3,4-d][1,2,3]triazin-4-one
• 英文别名: 3-(chloromethyl)-7-phenyl-3H,4H,7H-pyrazolo[3,4-d][1,2,3]triazin-4-one；3-(chloromethyl)-7-phenylpyrazolo[3,4-d]triazin-4-one
• CAS: 1394042-50-2
• 化学式: C₁₁H₈ClN₅O
• mdl: MFCD22375216
• 分子量: 261.67
• InChiKey: DAKKYCKOQKHYBU-UHFFFAOYSA-N

物化性质

• 沸点：
  432.7±51.0 °C(Predicted)
• 密度：
  1.57±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  62.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-chloromethyl-7-phenyl-3,7-dihydro-4H-pyrazolo[3,4-d][1,2,3]triazin-4-one 、 2-巯基苯并恶唑 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 19.0h， 以86%的产率得到3-[(1,3-benzoxazol-2-ylsulfanyl)methyl]-7-phenyl-3,7-dihydro-4H-pyrazolo[3,4-d][1,2,3]triazin-4-one
  参考文献：
  名称：

  Synthesis of Novel Pyrazolo[3,4-d][1,2,3]Triazines

  摘要：

  Studies have been conducted of the reactions of 7-phenyl-3,7-dihydro-4H-pyrazolo[3,4-d]-[1,2,3]triazin-4-one with alkyl halides and formaldehyde, that occurred with retention of the pyrazolotriazine structure. Ethyl 2-(4-oxo-7-phenyl-4,7-dihydro-3H-pyrazolo[3,4-d][1,2,3]triazin-3-yl)-acetate was prepared by the reaction of 7-phenyl-3,7-dihydro-4H-pyrazolo[3,4-d][1,2,3]triazin-4-one with ethyl chloroacetate. It was used to synthesize the corresponding hydrazide with the aim of introducing the pyrazole or 1,3,4-oxadiazole fragments in the side chain of a bicyclic system.

  DOI：

  10.1007/s10593-014-1503-6
• 作为产物：
  描述：

  3-hydroxymethyl-7-phenyl-3,7-dihydro-4H-pyrazolo[3,4-d][1,2,3]triazin-4-one 在 氯化亚砜 作用下， 以 二氯甲烷 为溶剂， 反应 20.0h， 以83%的产率得到3-chloromethyl-7-phenyl-3,7-dihydro-4H-pyrazolo[3,4-d][1,2,3]triazin-4-one
  参考文献：
  名称：

  Synthesis of Novel Pyrazolo[3,4-d][1,2,3]Triazines

  摘要：

  Studies have been conducted of the reactions of 7-phenyl-3,7-dihydro-4H-pyrazolo[3,4-d]-[1,2,3]triazin-4-one with alkyl halides and formaldehyde, that occurred with retention of the pyrazolotriazine structure. Ethyl 2-(4-oxo-7-phenyl-4,7-dihydro-3H-pyrazolo[3,4-d][1,2,3]triazin-3-yl)-acetate was prepared by the reaction of 7-phenyl-3,7-dihydro-4H-pyrazolo[3,4-d][1,2,3]triazin-4-one with ethyl chloroacetate. It was used to synthesize the corresponding hydrazide with the aim of introducing the pyrazole or 1,3,4-oxadiazole fragments in the side chain of a bicyclic system.

  DOI：

  10.1007/s10593-014-1503-6