ethyl 4-<4'-<<2-(4-pyridyl)ethyl>thio><1,1'-biphenyl>-4-yl>-2,4-dioxobutanoate | 83085-88-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: ethyl 4-<4'-<<2-(4-pyridyl)ethyl>thio><1,1'-biphenyl>-4-yl>-2,4-dioxobutanoate
• 英文别名: ethyl 2,4-dioxo-4-[4-[4-(2-pyridin-4-ylethylsulfanyl)phenyl]phenyl]butanoate
• CAS: 83085-88-5
• 化学式: C₂₅H₂₃NO₄S
• 分子量: 433.528
• InChiKey: IDAXNGUDTRXQOD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.79
• 重原子数：
  31.0
• 可旋转键数：
  10.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  73.33
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  ethyl 4-<4'-<<2-(4-pyridyl)ethyl>thio><1,1'-biphenyl>-4-yl>-2,4-dioxobutanoate 在 sodium hydroxide 作用下， 以 1,4-二氧六环 、 乙醇 为溶剂， 以56%的产率得到2,4-Dioxo-4-[4'-(2-pyridin-4-yl-ethylsulfanyl)-biphenyl-4-yl]-butyric acid
  参考文献：
  名称：

  Inhibitors of glycolic acid oxidase. 4-Substituted-2,4-dioxobutanoic acid derivatives

  摘要：

  Fourteen new 4-substituted 2,4-dioxobutanoic acids have been synthesized. These compounds, all of which contain lipophilic 4-substituents, are potent inhibitors in vitro of porcine liver glycolic acid oxidase. The I50 value of the two most potent representatives, 4-(4'-bromo[1,1'-biphenyl]-4-yl)-2, 4-dioxobutanoic acid (8) and 4-[4'-[[(3,4-dihydro-3-hydroxy-2H-1, 5-benzodioxepin-3-yl)methyl]thio][1,1'-biphenyl]-4-yl]-2, 4-dioxobutanoic acid (13) is 6 X 10(-8)M.

  DOI：

  10.1021/jm00362a020
• 作为产物：
  描述：

  1-[4-(4-羟基苯基)苯基]乙酮 在 sodium hydroxide 、 sodium ethanolate 、 sodium hydride 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 11.0h， 生成 ethyl 4-<4'-<<2-(4-pyridyl)ethyl>thio><1,1'-biphenyl>-4-yl>-2,4-dioxobutanoate
  参考文献：
  名称：

  Inhibitors of glycolic acid oxidase. 4-Substituted-2,4-dioxobutanoic acid derivatives

  摘要：

  Fourteen new 4-substituted 2,4-dioxobutanoic acids have been synthesized. These compounds, all of which contain lipophilic 4-substituents, are potent inhibitors in vitro of porcine liver glycolic acid oxidase. The I50 value of the two most potent representatives, 4-(4'-bromo[1,1'-biphenyl]-4-yl)-2, 4-dioxobutanoic acid (8) and 4-[4'-[[(3,4-dihydro-3-hydroxy-2H-1, 5-benzodioxepin-3-yl)methyl]thio][1,1'-biphenyl]-4-yl]-2, 4-dioxobutanoic acid (13) is 6 X 10(-8)M.

  DOI：

  10.1021/jm00362a020