1-(p-ethylphenyl)barbituric acid | 251468-82-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 1-(p-ethylphenyl)barbituric acid
• 英文别名: 1-(4-Ethylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione；1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
• CAS: 251468-82-3
• 化学式: C₁₂H₁₂N₂O₃
• mdl: MFCD02104765
• 分子量: 232.239
• InChiKey: YSFVAGBTVUXNBT-UHFFFAOYSA-N

物化性质

• 溶解度：
  >34.8 [ug/mL]

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  66.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4,9-二氢-3H-吡啶并(3,4-B)吲哚 、 1-(p-ethylphenyl)barbituric acid 以 various solvent(s) 为溶剂， 反应 1.0h， 以84%的产率得到6-hydroxy-1-(p-ethylphenyl)-5-(2,3,4,9-tetrahydro-1H-β-carbolin-1-yl)-1H-pyrimidine-2,4-dione
  参考文献：
  名称：

  摘要：

  Addition of N-substituted barbituric and 2-thiobarbituric acids to 3,4-dihydro-beta-carboline results in formation of N-alkyl-6-hydroxy-5-(2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl)-1H-pyrimidine-2,4-diones and their 2-thioanalogs, which are structural analogs of alkaloids from annomontin group. Acylation of 1,3-dimethyl-substituted adduct is accompanied by opening of the tetrahydropyridine ring furnishing N-{2-[2-(1,3-dimethyl-2,4,6-trioxotetrahydropyrimidin-5-ylidenomethyl)-1H-indol-3-yl] ethyl} acetamide. The structure of compounds synthesized was studied by means of H-1 NMR spectroscopy.

  DOI：

  10.1023/a:1026028405999