1-tert-butyl-3-(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)urea | 1174550-66-3

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1-tert-butyl-3-(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)urea
• 英文别名: 1-t-Butyl-3-(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)urea
• CAS: 1174550-66-3
• 化学式: C₁₃H₁₈N₂O₂
• 分子量: 234.298
• InChiKey: PRNKIWNKVPQTTN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  58.5
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  乙醇 、 1-tert-butyl-3-(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)urea 以81%的产率得到4-(tert-butyl)aminocarbonylamino-3,5-dimethyl-4-ethoxycyclohexa-2,5-dien-1-one
  参考文献：
  名称：

  Reaction of N-alkyl(aryl)aminocarbonyl-1,4-benzoquinone monoimines with alcohols

  摘要：

  Reactions of N-alkyl(aryl)aminocarbonyl-3,5-dimethyl-1,4-benzoquinone monoimines with alcohols led to the formation of products of 1,2-addition, quinolide compounds. They are the final products in reactions with alkyl derivatives, but in event of aryl derivatives they underwent cyclization with the subsequent elimination of the alcohol molecule to provide 4,7a-dimethyl-1-aryl-7,7a-dihydro-1H-benzimidazole-2,6-diones.

  DOI：

  10.1134/s1070428009050054
• 作为产物：
  描述：

  1-tert-butyl-3-(4-hydroxy-2,6-dimethylphenyl)urea 在 silver(l) oxide 作用下， 以 溶剂黄146 为溶剂， 反应 0.5h， 以15%的产率得到1-tert-butyl-3-(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)urea
  参考文献：
  名称：

  Synthesis and structure of N-alkyl(aryl)aminocarbonyl-1,4-benzoquinone imines

  摘要：

  New N-alkyl(aryl)aminocarbonyl-1,4-benzoquinone imines were synthesized by reaction of isocyanates with the corresponding substituted 4-aminophenols, and their structure was determined on the basis of H-1 and C-13 NMR spectra and X-ray diffraction data.

  DOI：

  10.1134/s1070428008120075