methyl 2-((5,5,8,8-tetramethyl-3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)amino)benzoate | 1261286-16-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: methyl 2-((5,5,8,8-tetramethyl-3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)amino)benzoate
• CAS: 1261286-16-1
• 化学式: C₂₂H₂₆N₂O₄
• 分子量: 382.459
• InChiKey: MOJZNJZNZUSTCH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.47
• 重原子数：
  28.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  81.47
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  methyl 2-((5,5,8,8-tetramethyl-3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)amino)benzoate 在 tris-(dibenzylideneacetone)dipalladium(0) 、 氢气 、 sodium hydride 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 、 钯 、 sodium t-butanolate 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 生成 methyl 2-((3-((4-(ethoxycarbonyl)phenyl)amino)-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)(methyl)amino)benzoate
  参考文献：
  名称：

  Design and Synthesis of Novel Retinoid Synergists Having a Dibenzodiazepine Skeleton

  摘要：

  Based on the structures of potent RXR agonists 2 and 3, novel dibenzodiazepine derivatives 4 - 6, containing two diphenylamine substructures, were designed as RXR modulator candidates and synthesized by utilizing Pd-catalyzed and Cu-promoted diphenylamine-generating reactions as key reactions. These compounds showed retinoid-synergistic activity, enhancing the HL-60 cell differentiation-inducing ability of the RAR agonist Am80.

  DOI：

  10.3987/com-10-12046
• 作为产物：
  描述：

  1,1,4,4-四甲基-1,2,3,4-四氢萘 在 copper(l) iodide 、 硫酸 、 氢气 、 硝酸 、 potassium carbonate 、 钯 、 溶剂黄146 、 三氟乙酸 作用下， 以 5,5-dimethyl-1,3-cyclohexadiene 、 乙醇 为溶剂， 生成 methyl 2-((5,5,8,8-tetramethyl-3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)amino)benzoate
  参考文献：
  名称：

  Design and Synthesis of Novel Retinoid Synergists Having a Dibenzodiazepine Skeleton

  摘要：

  Based on the structures of potent RXR agonists 2 and 3, novel dibenzodiazepine derivatives 4 - 6, containing two diphenylamine substructures, were designed as RXR modulator candidates and synthesized by utilizing Pd-catalyzed and Cu-promoted diphenylamine-generating reactions as key reactions. These compounds showed retinoid-synergistic activity, enhancing the HL-60 cell differentiation-inducing ability of the RAR agonist Am80.

  DOI：

  10.3987/com-10-12046