3,5-Dimethyl-4-o-nitrobenzoylamino-isoxazol | 28690-78-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3,5-Dimethyl-4-o-nitrobenzoylamino-isoxazol
• 英文别名: N-(3,5-dimethyl-isoxazol-4-yl)-2-nitro-benzamide；N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitrobenzamide
• CAS: 28690-78-0
• 化学式: C₁₂H₁₁N₃O₄
• 分子量: 261.237
• InChiKey: WNIIZQCGSORPOE-UHFFFAOYSA-N

物化性质

• 熔点：
  210-212 °C(Solv: ethanol (64-17-5))
• 沸点：
  357.9±42.0 °C(Predicted)
• 密度：
  1.384±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  101
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3,5-Dimethyl-4-o-nitrobenzoylamino-isoxazol 在 苄基三乙基氯化铵 potassium carbonate 作用下， 以 丙酮 为溶剂， 生成 3-Methyl-5-(2-nitro-phenyl)-4H-1-oxa-2,4-diaza-pentalene
  参考文献：
  名称：

  A one-pot synthesis of 3-methyl-5-aryl-4H-pyrrolo[2,3-d]-isoxazoles

  摘要：

  Sharpless epoxidation of 4-amino-3-methyl-5-styrylisoxazoles 1 resulted in the formation of 3-methyl-5-aryl-4H-pyrrolo[2,3-d]-isoxazoles 4 in a one-step reaction. The reaction initially involves epoxide formation, followed by ring-opening and cyclization. Finally dehydration leads to the title compounds. The pyrrolo[2,3-d]-isoxazoles 4 were also synthesized via an alternative procedure. (c) 2006 Published by Elsevier Ltd.

  DOI：

  10.1016/j.tetlet.2006.04.145
• 作为产物：
  描述：

  4-氨基-3,5-二甲基异恶唑 、 2-硝基苯甲酰氯 以 二氯甲烷 为溶剂， 反应 2.0h， 以85%的产率得到3,5-Dimethyl-4-o-nitrobenzoylamino-isoxazol
  参考文献：
  名称：

  A one-pot synthesis of 3-methyl-5-aryl-4H-pyrrolo[2,3-d]-isoxazoles

  摘要：

  Sharpless epoxidation of 4-amino-3-methyl-5-styrylisoxazoles 1 resulted in the formation of 3-methyl-5-aryl-4H-pyrrolo[2,3-d]-isoxazoles 4 in a one-step reaction. The reaction initially involves epoxide formation, followed by ring-opening and cyclization. Finally dehydration leads to the title compounds. The pyrrolo[2,3-d]-isoxazoles 4 were also synthesized via an alternative procedure. (c) 2006 Published by Elsevier Ltd.

  DOI：

  10.1016/j.tetlet.2006.04.145