3,4-bis-(4-methoxy-phenyl)-4-oxo-butyric acid | 67295-41-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: 3,4-bis-(4-methoxy-phenyl)-4-oxo-butyric acid
• 英文别名: 3,4-Bis-(4-methoxy-phenyl)-4-oxo-buttersaeure；(+/-)-3.4-Di(p-methoxyphenyl)-4-oxobuttersaeure；3,4-bis(4-methoxyphenyl)-4-oxobutanoic acid
• CAS: 67295-41-4
• 化学式: C₁₈H₁₈O₅
• 分子量: 314.338
• InChiKey: CTSRTLLMYNXONF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.15
• 重原子数：
  23.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  72.83
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  3,4-bis-(4-methoxy-phenyl)-4-oxo-butyric acid 在 一水合肼 、 sodium 3-nitrobenzenesulfonate 、 三氯氧磷 作用下， 以 sodium hydroxide 、 乙醇 为溶剂， 反应 7.0h， 生成 3,4-bis(4-methoxyphenyl)-6-chloropyridazine
  参考文献：
  名称：

  Mono- and Di-substituted 5,6-Diphenyl-3-alkylaminopyridazines Active as ACAT Inhibitors

  摘要：

  A series of mono- or di-para-substituted 5,6-diphenyl-3-alkylaminopyridazines were synthesized and their inhibitory activity against acylCoA:cholesterol acyltransferase (ACAT) was tested on the enzyme prepared from rat liver microsomes. The compound which combines a chlorine atom on the 6-phenyl ring and a n-hexylamino chain showed a significant enhancement of activity with respect to the unsubstituted derivative. Attempts to correlate the activity of the compounds to their structural features, also through theoretical calculations, are reported.

  DOI：

  10.3987/com-01-9351
• 作为产物：
  描述：

  脱氧茴香偶姻 在 氢氧化钾 、 sodium ethanolate 作用下， 生成 3,4-bis-(4-methoxy-phenyl)-4-oxo-butyric acid
  参考文献：
  名称：

  103.合成与甾醇有关的物质的实验。第三十七部分 衍生物

  摘要：

  DOI：

  10.1039/jr9410000575

文献信息

• 103. Experiments on the synthesis of substances related to the sterols. Part XXXVII. Derivatives of chrysene
  作者：L. Golberg、Robert Robinson

  DOI：10.1039/jr9410000575

  日期：——
• Mono- and Di-substituted 5,6-Diphenyl-3-alkylaminopyridazines Active as ACAT Inhibitors
  作者：Lucio Toma、Maria Paola Giovannoni、Vittorio Dal Piaz、Byoung-Mog Kwon、Young-Kook Kim、Arianna Gelain、Daniela Barlocco

  DOI：10.3987/com-01-9351

  日期：——

  A series of mono- or di-para-substituted 5,6-diphenyl-3-alkylaminopyridazines were synthesized and their inhibitory activity against acylCoA:cholesterol acyltransferase (ACAT) was tested on the enzyme prepared from rat liver microsomes. The compound which combines a chlorine atom on the 6-phenyl ring and a n-hexylamino chain showed a significant enhancement of activity with respect to the unsubstituted derivative. Attempts to correlate the activity of the compounds to their structural features, also through theoretical calculations, are reported.