trifluoromethanesulfonic acid 2-fluoro-4-formylphenyl ester | 716344-12-6

• 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 2-fluoro-4-formylphenyl ester
• 英文别名: 2-fluoro-4-formylphenyl trifluoromethanesulfonate；Trifluoro-methanesulfonic acid 2-fluoro-4-formyl-phenyl ester；(2-fluoro-4-formylphenyl) trifluoromethanesulfonate
• CAS: 716344-12-6
• 化学式: C₈H₄F₄O₄S
• 分子量: 272.177
• InChiKey: XZYDKMZXWIXOPX-UHFFFAOYSA-N

物化性质

• 沸点：
  308.5±42.0 °C(Predicted)
• 密度：
  1.632±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 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：
  8

反应信息

• 作为反应物：
  描述：

  trifluoromethanesulfonic acid 2-fluoro-4-formylphenyl ester 在 四(三苯基膦)钯 吡啶 、 盐酸羟胺 、 四丁基氟化铵 、 sodium carbonate 作用下， 以 四氢呋喃 、 甲醇 、 乙二醇二甲醚 、 水 为溶剂， 反应 7.17h， 生成 (E)-2-fluoro-4'-hydroxybiphenyl-4-carbaldehyde oxime
  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：

  3-氟-4-羟基苯甲醛 生成 trifluoromethanesulfonic acid 2-fluoro-4-formylphenyl ester
  参考文献：
  名称：

  NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS

  摘要：

  小说化合物，它们是阿片受体的拮抗剂或逆向激动剂，含有它们的药物组合物，以及它们的制备方法。

  公开号：

  US20110124559A1

文献信息

• METHOD OF TREATMENT USING NOVEL ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS
  申请人：IGNAR DIANE MICHELE

  公开号：US20100113512A1

  公开（公告）日：2010-05-06

  A method of treatment using pharmaceutical compositions containing novel antagonists or inverse agonists at opioid receptors for the treatment of binge eating disorder, anorexia nervosa, bulimia nervosa, excess drug or alcohol use, or eating disorder not otherwise specified.

  使用含有新型阿片受体拮抗剂或反向激动剂的药物组合物治疗暴食症、厌食症、暴食症、过度药物或酒精使用或其他未明确指定的进食障碍的治疗方法。
• 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。
• Novel Compounds As Antagonists Or Inverse Agonists At Opioid Receptors
  申请人：GlaxoSmithKline LLC

  公开号：US20140323487A1

  公开（公告）日：2014-10-30

  Novel compounds which are antagonists or inverse agonists at one or more of the opioid receptors, pharmaceutical compositions containing them, to processes for their preparation.

  小说化合物是阿片受体拮抗剂或反向激动剂，药物组合物包含它们，以及它们的制备方法。
• 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