2-溴-2-(4-溴苯基)-1-(4-甲氧基苯基)乙酮 | 591246-13-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 中文名称: 2-溴-2-(4-溴苯基)-1-(4-甲氧基苯基)乙酮
• 英文名称: 2-Bromo-2-(4-bromo-phenyl)-1-(4-methoxy-phenyl)-ethanone
• 英文别名: Ethanone, 2-bromo-2-(4-bromophenyl)-1-(4-methoxyphenyl)-；2-bromo-2-(4-bromophenyl)-1-(4-methoxyphenyl)ethanone
• CAS: 591246-13-8
• 化学式: C₁₅H₁₂Br₂O₂
• 分子量: 384.067
• InChiKey: RKCWQZNFOOMQNF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-溴-2-(4-溴苯基)-1-(4-甲氧基苯基)乙酮 在 copper(l) iodide tris-(dibenzylideneacetone)dipalladium(0) 、 三溴化硼 、 三乙胺 、 三苯基膦 作用下， 以 1,4-二氧六环 、 二氯甲烷 、 乙腈 为溶剂， 反应 40.0h， 生成 2-(hydroxyphenyl)-3-(4-{[4-methoxyphenyl]ethenyl}phenyl)imidazo[1,2-a]pyridine
  参考文献：
  名称：

  New synthetic approaches to estrogen receptor modulators: imidazo[1,2-a]pyridines

  摘要：

  Constrained triarenes have been important templates for selective modulation of the estrogen receptor (ER). For our ER program. we sought an unexplored, synthetically accessible heterocyclic template capable of bearing a broad range of pharmacophores. Traditional approaches to these therapeutics such as raloxifene have relied on an alkoxy moiety to link the arene-based scaffold to the modulating amine group. Alternatively, aryl halide-mediated introduction of alkylene or aryl side chains has not been studied extensively. The synthetic incorporation of pharmacophoric side chains that are carbon-linked to a novel imidazopyridine-based ER recognition motif is disclosed. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(03)00875-x
• 作为产物：
  描述：

  对溴苯乙酸 在 PPA 、 溴 作用下， 以 1,4-二氧六环 为溶剂， 生成 2-溴-2-(4-溴苯基)-1-(4-甲氧基苯基)乙酮
  参考文献：
  名称：

  New synthetic approaches to estrogen receptor modulators: imidazo[1,2-a]pyridines

  摘要：

  Constrained triarenes have been important templates for selective modulation of the estrogen receptor (ER). For our ER program. we sought an unexplored, synthetically accessible heterocyclic template capable of bearing a broad range of pharmacophores. Traditional approaches to these therapeutics such as raloxifene have relied on an alkoxy moiety to link the arene-based scaffold to the modulating amine group. Alternatively, aryl halide-mediated introduction of alkylene or aryl side chains has not been studied extensively. The synthetic incorporation of pharmacophoric side chains that are carbon-linked to a novel imidazopyridine-based ER recognition motif is disclosed. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(03)00875-x