3-bromo-4,6-dimethoxy-2-(4-methoxyphenyl)-1H-inden-1-one | 594816-95-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚和异茚
• 英文名称: 3-bromo-4,6-dimethoxy-2-(4-methoxyphenyl)-1H-inden-1-one
• 英文别名: 3-Bromo-4,6-dimethoxy-2-(4-methoxyphenyl)inden-1-one
• CAS: 594816-95-2
• 化学式: C₁₈H₁₅BrO₄
• 分子量: 375.219
• InChiKey: OCKMGJOMXAYTCM-UHFFFAOYSA-N

物化性质

• 沸点：
  531.3±50.0 °C(Predicted)
• 密度：
  1.472±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  44.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-bromo-4,6-dimethoxy-2-(4-methoxyphenyl)-1H-inden-1-one 在 三溴化硼 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 3-(ethylthio)-4,6-Dihydroxy-2-(4-hydroxyphenyl)-1H-inden-1-one
  参考文献：
  名称：

  Estrogen receptor ligands: design and synthesis of new 2-arylindene-1-ones

  摘要：

  The syntheses of a series of 2-arylindene-1-ones as potent ligands of ERbeta and ERalpha are described. Several compounds exhibited high potency and moderate selectivity for the ERbeta receptor. X-ray and modeling studies were used to understand ligand binding orientation and observed affinity.

  DOI：

  10.1016/j.bmcl.2005.04.013
• 作为产物：
  描述：

  对甲氧基苯乙腈 在 四溴化碳 、 硫酸 、 三苯基膦 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 氯仿 为溶剂， 生成 3-bromo-4,6-dimethoxy-2-(4-methoxyphenyl)-1H-inden-1-one
  参考文献：
  名称：

  Estrogen receptor ligands: design and synthesis of new 2-arylindene-1-ones

  摘要：

  The syntheses of a series of 2-arylindene-1-ones as potent ligands of ERbeta and ERalpha are described. Several compounds exhibited high potency and moderate selectivity for the ERbeta receptor. X-ray and modeling studies were used to understand ligand binding orientation and observed affinity.

  DOI：

  10.1016/j.bmcl.2005.04.013

文献信息

• Substituted indenones as estrogenic agents
  申请人：Wyeth

  公开号：US20030166643A1

  公开（公告）日：2003-09-04

  This invention provides estrogen receptor modulators of formula I, having the structure 1 R 1 , R 2 , and R 3 are as defined in the specification, or a pharmaceutically acceptable salt thereof.

  本发明提供了式I的雌激素受体调节剂，其结构为1R1，R2和R3如规范中所定义，或其药学上可接受的盐。
• US6903238B2
  申请人：——

  公开号：US6903238B2

  公开（公告）日：2005-06-07
• Estrogen receptor ligands: design and synthesis of new 2-arylindene-1-ones
  作者：Robert E. McDevitt、Michael S. Malamas、Eric S. Manas、Rayomand J. Unwalla、Zhang B. Xu、Chris P. Miller、Heather A. Harris

  DOI：10.1016/j.bmcl.2005.04.013

  日期：2005.6

  The syntheses of a series of 2-arylindene-1-ones as potent ligands of ERbeta and ERalpha are described. Several compounds exhibited high potency and moderate selectivity for the ERbeta receptor. X-ray and modeling studies were used to understand ligand binding orientation and observed affinity.