{4-[2-hydroxy-3-(4-trifluoromethyl-phenoxy)propylsulfanyl]-2-methyl-phenoxy}-acetic acid ethyl ester | 849442-44-0

• 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: {4-[2-hydroxy-3-(4-trifluoromethyl-phenoxy)propylsulfanyl]-2-methyl-phenoxy}-acetic acid ethyl ester
• 英文别名: Ethyl 2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
• CAS: 849442-44-0
• 化学式: C₂₁H₂₃F₃O₅S
• 分子量: 444.472
• InChiKey: IAFNNNODBKZQCC-UHFFFAOYSA-N

物化性质

• 沸点：
  541.2±50.0 °C(Predicted)
• 密度：
  1.31±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  30
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  90.3
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  {4-[2-hydroxy-3-(4-trifluoromethyl-phenoxy)propylsulfanyl]-2-methyl-phenoxy}-acetic acid ethyl ester 在 lithium hydroxide 、 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 生成 {4-[2-ethoxy-3-(4-trifluoromethyl-phenoxy)-propylsulfanyl]-2-methyl-phenoxy}-acetic acid
  参考文献：
  名称：

  Discovery of para-alkylthiophenoxyacetic acids as a novel series of potent and selective PPARδ agonists

  摘要：

  A novel series of potent and selective PPAR delta agonists, para-alkylthiophenoxyacetic acids, was identified. The synthesis and structure-activity relationships are described. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.05.007
• 作为产物：
  描述：

  对三氟甲基苯酚 在 四丁基氟化铵 、 caesium carbonate 作用下， 以 四氢呋喃 、 1,4-二氧六环 为溶剂， 生成 {4-[2-hydroxy-3-(4-trifluoromethyl-phenoxy)propylsulfanyl]-2-methyl-phenoxy}-acetic acid ethyl ester
  参考文献：
  名称：

  Discovery of para-alkylthiophenoxyacetic acids as a novel series of potent and selective PPARδ agonists

  摘要：

  A novel series of potent and selective PPAR delta agonists, para-alkylthiophenoxyacetic acids, was identified. The synthesis and structure-activity relationships are described. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.05.007

文献信息

• 4-((phenoxyalkyl)thio)-phenoxyacetic acids and analogs
  申请人：DeAngelis Alan

  公开号：US20060058393A1

  公开（公告）日：2006-03-16

  The invention features 4-((phenoxyalkyl)thio)-phenoxyacetic acids and analogs, compositions containing them, and methods of using them as PPAR modulators to treat or inhibit the progression of, for example, dyslipidemia.

  这项发明涉及4-((苯氧烷基)硫基)-苯氧乙酸及其类似物，含有它们的组合物，以及将它们用作PPAR调节剂来治疗或抑制例如脂质代谢异常的进展的方法。
• 4-(PHENOXYALKYL)THIO)-PHENOXYACETIC ACIDS AND ANALOGS
  申请人：Janssen Pharmaceutica NV

  公开号：US20160199342A1

  公开（公告）日：2016-07-14

  The invention features 4-((phenoxyalkyl)thio)-phenoxyacetic acids and analogs, compositions containing them, and methods of using them as PPAR delta modulators to treat or inhibit the progression of, for example, dyslipidemia.

  这项发明涉及4-((苯氧烷基)硫基)-苯氧乙酸及其类似物、包含它们的组合物，以及使用它们作为PPARδ调节剂的方法，用于治疗或抑制例如脂质代谢异常等疾病的进展。
• 4-((PHENOXYALKYL)THIO)-PHENOXYACETIC ACIDS AND ANALOGS
  申请人：Kuo Gee-Hong

  公开号：US20100004470A1

  公开（公告）日：2010-01-07

  The invention features 4-((phenoxyalkyl)thio)-phenoxyacetic acids and analogs, compositions containing them, and methods of using them as PPAR delta modulators to treat or inhibit the progression of, for example, dyslipidemia.

  该发明涉及4-((苯氧烷基)硫基)-苯氧乙酸及其类似物、包含它们的组合物，以及将它们用作PPARδ调节剂的方法，用于治疗或抑制例如脂质代谢异常等疾病的进展。
• [EN] 4-((PHENOXYALKYL)THIO)-PHENOXYACETIC ACIDS AND ANALOGS<br/>[FR] ACIDES 4-((PHENOXYALKYL)THIO)-PHENOXYACETIQUES ET ANALOGUES
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2005042478A3

  公开（公告）日：2005-07-21
• Discovery and SAR of para-alkylthiophenoxyacetic acids as potent and selective PPARδ agonists
  作者：Rui Zhang、Alan DeAngelis、Aihua Wang、Ellen Sieber-McMaster、Xun Li、Ronald Russell、Patricia Pelton、Jun Xu、Peifang Zhu、Lubing Zhou、Keith Demarest、William V. Murray、Gee-Hong Kuo

  DOI：10.1016/j.bmcl.2008.12.113

  日期：2009.2

  Synthesis and SAR of para-alkylthiophenoxyacetic acids is described. Achiral compounds 30, 31 and 32 were identified as potent and selective PPARd agonists. (C) 2009 Elsevier Ltd. All rights reserved.