Methyl 8-(8-hexyl-2-methyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-5-yl)octanoate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三唑并哒嗪类
• 英文名称: Methyl 8-(8-hexyl-2-methyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-5-yl)octanoate
• 化学式: C₂₂H₃₇N₃O₄
• 分子量: 407.553
• InChiKey: KXEDDIRFQCIJKK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  29
• 可旋转键数：
  14
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.77
• 拓扑面积：
  70.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  methyl ricinoleate 在 吡啶 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 反应 8.0h， 生成 Methyl 8-(8-hexyl-2-methyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-5-yl)octanoate
  参考文献：
  名称：

  由蓖麻油酸甲酯大规模合成顺式9-9，反式十八十八碳二烯酸甲酯

  摘要：

  AbstractThe conjugated linoleic acid methyl cis‐9,trans‐11‐octadecadienoate has been prepared on a large scale from methyl ricinoleate. Methyl ricinoleate was purified from castor esters by a partition method. It was converted to the mesylate, which was reacted with a base (1,8‐diazabicyclo[5,4,0]‐undec‐7‐ene) to give a product that contained 66% of the desired ester. Two urea crystallizations produced a product containing 83% methyl cis‐9,trans‐11‐octadecadienoate, the identity of which was confirmed by gas chromatography linked to mass spectrometry and by Fourier transform infrared spectroscopy. The remaining impurities were methyl cis‐9,cis‐11‐ and cis‐9‐,trans‐12‐octadecadienoate.

  DOI：

  10.1007/s11746-997-0018-z