trifluoromethanesulfonic acid 3-chloro-4-formylphenyl ester | 179754-00-8

• 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: trifluoromethanesulfonic acid 3-chloro-4-formylphenyl ester
• 英文别名: 3-Chloro-4-formylphenyl trifluoromethanesulfonate；(3-chloro-4-formylphenyl) trifluoromethanesulfonate
• CAS: 179754-00-8
• 化学式: C₈H₄ClF₃O₄S
• 分子量: 288.632
• InChiKey: VVWCLJIUKLNQJN-UHFFFAOYSA-N

物化性质

• 沸点：
  340.0±42.0 °C(Predicted)
• 密度：
  1.654±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  68.8
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  trifluoromethanesulfonic acid 3-chloro-4-formylphenyl ester 在 四(三苯基膦)钯 三溴化硼 、 sodium carbonate 作用下， 以 乙二醇二甲醚 、 二氯甲烷 、 水 为溶剂， 反应 3.5h， 生成 3-chloro-3'-fluoro-4'-hydroxybiphenyl-4-carbaldehyde
  参考文献：
  名称：

  ERβ Ligands. Part 2: Synthesis and structure–activity relationships of a series of 4-hydroxy-biphenyl-carbaldehyde oxime derivatives

  摘要：

  A series of biphenyl carbaldehyde oximes (6) was prepared and shown to have significant selectivity for the estrogen receptor-beta (ERbeta). The exploitation of the oxime moiety as a hydrogen bond donating group, which mimicked the C-ring of genistein makes these compounds unique. Molecular modeling studies showed the oxime moiety hydrogen bonding to the histidine residue, which was supported by the structure-activity relationships. The most potent compounds in this study had IC50 values in a radio-liaand binding assay of between 8-35 nM. Among the most selective compounds were 6i and 6s (49- and 31-fold ERbeta selective, respectively). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.03.028
• 作为产物：
  描述：

  2-氯-4-羟基苯甲醛 、 三氟甲磺酸酐 在 吡啶 作用下， 以 二氯甲烷 为溶剂， 反应 2.5h， 以76%的产率得到trifluoromethanesulfonic acid 3-chloro-4-formylphenyl ester
  参考文献：
  名称：

  [EN] HYDROXY-BIPHENYL-CARBALDEHYDE OXIME DERIVATIVES AND THEIR USE AS ESTROGENIC AGENTS
  [FR] DERIVES D'OXIME HYDROXY-BIPHENYL-CARBALDEHYDE ET LEUR UTILISATION COMME AGENTS OESTROGENES

  摘要：

  公开号：

  WO2004099122A3

文献信息

• NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS FOR OPIOID RECEPTORS
  申请人：Diaz Caroline Jean

  公开号：US20100222345A1

  公开（公告）日：2010-09-02

  This invention relates to novel compounds which are antagonists or inverse agonists at one or more of the opioid receptors, to pharmaceutical compositions containing them, to processes for their preparation, and to their use in therapy.

  这项发明涉及新型化合物，它们是阿片受体的拮抗剂或逆向激动剂之一，以及含有它们的药物组合物，它们的制备过程，以及它们在治疗中的应用。
• Hydroxy-biphenyl-carbaldehyde oxime derivatives and their use as estrogenic agents
  申请人：Mewshaw Eric Richard

  公开号：US20050020676A1

  公开（公告）日：2005-01-27

  This invention provides estrogen receptor modulators having the structure: wherein R 1 to R 6 and R 8 are as defined in the specification; or a pharmaceutically acceptable salt thereof.

  本发明提供了具有以下结构的雌激素受体调节剂：其中R1至R6和R8的定义如规范中所述；或其药学上可接受的盐。
• Hydroxy-Biphenyl-Carbaldehyde Oxime Derivatives and Their Use As Estrogenic Agents
  申请人：Mewshaw Eric Richard

  公开号：US20080033049A1

  公开（公告）日：2008-02-07

  This invention provides estrogen receptor modulators having the structure: wherein R 1 to R 6 and R 8 are as defined in the specification; or a pharmaceutically acceptable salt thereof.

  该发明提供了具有以下结构的雌激素受体调节剂：其中R1至R6和R8如规范中定义；或其药用盐。
• HYDROXY-BIPHENYL-CARBALDEHYDE OXIME DERIVATIVES AND THEIR USE AS ESTROGENIC AGENTS
  申请人：Wyeth

  公开号：EP1620392A2

  公开（公告）日：2006-02-01
• US7279600B2
  申请人：——

  公开号：US7279600B2

  公开（公告）日：2007-10-09