2-bromo-1-(2-fluoro-4,6-dimethoxy-phenyl)-ethanone | 477594-25-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-bromo-1-(2-fluoro-4,6-dimethoxy-phenyl)-ethanone
• 英文别名: 2-Bromo-1-(2-fluoro-4,6-dimethoxyphenyl)ethan-1-one；2-bromo-1-(2-fluoro-4,6-dimethoxyphenyl)ethanone
• CAS: 477594-25-5
• 化学式: C₁₀H₁₀BrFO₃
• 分子量: 277.09
• InChiKey: NTDYQVNFRMLRQK-UHFFFAOYSA-N

物化性质

• 沸点：
  323.1±37.0 °C(Predicted)
• 密度：
  1.486±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-bromo-1-(2-fluoro-4,6-dimethoxy-phenyl)-ethanone 在 吡啶盐酸盐 、 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 1-Bromo-3,7,9-trihydroxy-5,11-dioxa-benzo[b]fluoren-10-one
  参考文献：
  名称：

  Constrained phytoestrogens and analogues as ERβ selective ligands

  摘要：

  A new series of ERbeta (ERbeta) selective ligands has been prepared. One of the compounds 6, structurally related to the phytoestrogen apigenin 4, displays a binding preference for ERbeta over ERalpha of over 40-fold. In addition to its binding selectivity, 6 was able to potently induce metallothionein (an ERbeta specific response in human SAOS-2 cells) while demonstrating low potency in an ERalpha dependant ERE-tk luciferase assay in MCF-7 cells. Such receptor and cell selectivity could make 6 a useful molecular probe for better understanding the role of ERbeta in mammalian physiology. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00394-9

文献信息

• 5,11-dioxa-benzo[b]fluoren-10-one and 5-oxa-11-thia-benzo[b]fluoren-10-ones as estrogenic agents
  申请人：Wyeth

  公开号：US20020183310A1

  公开（公告）日：2002-12-05

  This invention provides estrogen receptor modulators of formula 1, having the structure 1 wherein X, Y 1 , Y 2 , Y 3 , Y 4 , Z 1 , Z 2 , Z 3 , and Z 4 are as defined in the specification, or a pharmaceutically acceptable salt thereof.

  该发明提供了公式1的雌激素受体调节剂，其结构为1，其中X，Y1，Y2，Y3，Y4，Z1，Z2，Z3和Z4如规范中所定义，或其药学上可接受的盐。
• US6559177B2
  申请人：——

  公开号：US6559177B2

  公开（公告）日：2003-05-06
• Constrained phytoestrogens and analogues as ERβ selective ligands
  作者：Chris P Miller、Michael D Collini、Heather A Harris

  DOI：10.1016/s0960-894x(03)00394-9

  日期：2003.7

  A new series of ERbeta (ERbeta) selective ligands has been prepared. One of the compounds 6, structurally related to the phytoestrogen apigenin 4, displays a binding preference for ERbeta over ERalpha of over 40-fold. In addition to its binding selectivity, 6 was able to potently induce metallothionein (an ERbeta specific response in human SAOS-2 cells) while demonstrating low potency in an ERalpha dependant ERE-tk luciferase assay in MCF-7 cells. Such receptor and cell selectivity could make 6 a useful molecular probe for better understanding the role of ERbeta in mammalian physiology. (C) 2003 Elsevier Science Ltd. All rights reserved.