5-Anilino-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile | 314747-29-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-Anilino-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
• CAS: 314747-29-0
• 化学式: C₁₇H₁₃N₃O
• 分子量: 275.31
• InChiKey: UETDBTIWYIJNKA-UHFFFAOYSA-N

物化性质

• 熔点：
  215-217 °C(Solv: chloroform (67-66-3))
• 沸点：
  476.9±55.0 °C(Predicted)
• 密度：
  1.26±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  61.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-Anilino-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile 在 一水合肼 作用下， 以 乙二醇 为溶剂， 反应 3.0h， 以70%的产率得到C₁₇H₁₇N₅O
  参考文献：
  名称：

  Transformation of substituted 5-amino-1,3-oxazole-4-carbonitriles into new 3,4,5-triaminopyrazole derivatives

  摘要：

  Reactions of accessible 5-alkylamino- and 5-arylamino-1,3-oxazole-4-carbonitriles with hydrazine hydrate on heating involved a complex transformation sequence resulting in the formation of 3,4,5-triaminopyrazole derivatives. The structure of the products was confirmed by their cyclocondensation with acetylacetone, leading to 2-alkyl(aryl)amino-3-acylamino-5,7-dimethylpyrazolo[1,5-a]pyrimidines which were identified by NMR spectroscopy using COSY, NOESY, HMQC, and HMBC techniques.

  DOI：

  10.1134/s1070363210010172
• 作为产物：
  描述：

  N-(2,2-二氯-1-氰基乙烯基)-4-甲基苯甲酰胺 、 苯胺 以 N,N-二甲基甲酰胺 为溶剂， 反应 120.0h， 以69%的产率得到5-Anilino-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
  参考文献：
  名称：

  Transformation of substituted 5-amino-1,3-oxazole-4-carbonitriles into new 3,4,5-triaminopyrazole derivatives

  摘要：

  Reactions of accessible 5-alkylamino- and 5-arylamino-1,3-oxazole-4-carbonitriles with hydrazine hydrate on heating involved a complex transformation sequence resulting in the formation of 3,4,5-triaminopyrazole derivatives. The structure of the products was confirmed by their cyclocondensation with acetylacetone, leading to 2-alkyl(aryl)amino-3-acylamino-5,7-dimethylpyrazolo[1,5-a]pyrimidines which were identified by NMR spectroscopy using COSY, NOESY, HMQC, and HMBC techniques.

  DOI：

  10.1134/s1070363210010172

文献信息

• Recyclization of the products of amidine addition to the substituted 5-amino-4-cyano-1,3-oxazole into new derivatives of 5,6-Diaminopyrimidin-4-one
  作者：A. P. Kozachenko、O. V. Shablykin、A. N. Vasilenko、E. B. Rusanov、V. S. Brovarets、B. S. Drach

  DOI：10.1134/s1070363210050233

  日期：2010.5

  The products of addition of amidines to accessible 5-arylamino-4-cyano-1,3-oxazoles at heating in acetic acid undergo recyclization and afford new derivatives of 6-amino-5-acylaminopyrimidin-4-one, whose structure was reliably established using X-ray diffraction studies.