2-nitro-1,3,4,4-terachloro-1-(4-methylcoumarin-7-ylthio)-1,3-butadiene | 866358-38-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 2-nitro-1,3,4,4-terachloro-1-(4-methylcoumarin-7-ylthio)-1,3-butadiene
• CAS: 866358-38-5
• 化学式: C₁₄H₇Cl₄NO₄S
• 分子量: 427.092
• InChiKey: KJRJERAEENJRLM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.76
• 重原子数：
  24.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  73.35
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  2-nitro-1,3,4,4-terachloro-1-(4-methylcoumarin-7-ylthio)-1,3-butadiene 、 N-哌嗪甲酸乙酯 以 二氯甲烷 为溶剂， 以53%的产率得到N-[1-(4-methylcoumarin-7-ylthio)-2-nitro-3,4,4-trichloro-1,3-butadienyl]-N¹-ethoxycarbonylpiperazine
  参考文献：
  名称：

  Mono-, Bis- and Tris (Thio) Substituted Nitrobutadienes from 2-Nitrodiene with 7-Mercapto-4-Methyl Coumarin and N,S-Substituted Dienes from Mono(Thio)-Substituted Dienes with Amines

  摘要：

  Thiosubstituted nitrodien compounds 3a and 4a were prepared by mixing compound 1 with thiol 2a. I gave 5a by the reaction with coumarin derivative 2a in, EtOH containing sodium. hydroxide. Mono(thio)substituted diene compound 3 reacted with 10 and 12 and yielded 11 and 13 in CH2O2. 7a-h and 9a-d were obtained try the reactions of 6a-h and 8a-d with coinpound 3a.

  DOI：

  10.1080/104265090508433
• 作为产物：
  描述：

  pentachloro-2-nitro-1,3-butadiene 、 7-疏基-4-甲基香豆素 以 乙醇 为溶剂， 反应 36.0h， 以48%的产率得到2-nitro-1,3,4,4-terachloro-1-(4-methylcoumarin-7-ylthio)-1,3-butadiene
  参考文献：
  名称：

  Mono-, Bis- and Tris (Thio) Substituted Nitrobutadienes from 2-Nitrodiene with 7-Mercapto-4-Methyl Coumarin and N,S-Substituted Dienes from Mono(Thio)-Substituted Dienes with Amines

  摘要：

  Thiosubstituted nitrodien compounds 3a and 4a were prepared by mixing compound 1 with thiol 2a. I gave 5a by the reaction with coumarin derivative 2a in, EtOH containing sodium. hydroxide. Mono(thio)substituted diene compound 3 reacted with 10 and 12 and yielded 11 and 13 in CH2O2. 7a-h and 9a-d were obtained try the reactions of 6a-h and 8a-d with coinpound 3a.

  DOI：

  10.1080/104265090508433