1-(3,5-di-tert-butyl-2-hydroxyphenyl)-2,2,2-trifluoroethanone | 460048-35-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(3,5-di-tert-butyl-2-hydroxyphenyl)-2,2,2-trifluoroethanone
• 英文别名: 2,2,2-Trifluoro-1-(2-hydroxy-3,5-di-tert-butylphenyl)-ethanone；1-(3,5-ditert-butyl-2-hydroxyphenyl)-2,2,2-trifluoroethanone
• CAS: 460048-35-5
• 化学式: C₁₆H₂₁F₃O₂
• 分子量: 302.337
• InChiKey: FXHGIUQIDQUVMA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-(3,5-di-tert-butyl-2-hydroxyphenyl)-2,2,2-trifluoroethanone 在 sodium hydride 、 二异丁基氢化铝 作用下， 以 乙醚 、 N,N-二甲基甲酰胺 为溶剂， 生成 (Z)-3-(3,5-Di-tert-butyl-2-ethoxy-phenyl)-4,4,4-trifluoro-but-2-en-1-ol
  参考文献：
  名称：

  Design and synthesis of fluorinated RXR modulators

  摘要：

  Fluorinated trienoic acid analogues of the RXR selective modulator 1 (LG101506) were synthesized, and tested for their ability to bind RXRalpha and activate RXR homo and heterodimers. Potency and efficacy were observed to be dependent upon the position of fluorination, and improvement in pharmacological profile was demonstrated in some cases. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00703-0
• 作为产物：
  描述：

  三氟乙酸乙酯 、 2-溴-4,6-二-叔-丁基苯酚 在 正丁基锂 作用下， 以 乙醚 为溶剂， 以78%的产率得到1-(3,5-di-tert-butyl-2-hydroxyphenyl)-2,2,2-trifluoroethanone
  参考文献：
  名称：

  Design and synthesis of fluorinated RXR modulators

  摘要：

  Fluorinated trienoic acid analogues of the RXR selective modulator 1 (LG101506) were synthesized, and tested for their ability to bind RXRalpha and activate RXR homo and heterodimers. Potency and efficacy were observed to be dependent upon the position of fluorination, and improvement in pharmacological profile was demonstrated in some cases. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00703-0

文献信息

• Coordination compounds of titanium (IV) and 2-hydroxymethyl-phenol derivatives: Their synthesis, structure and catalytic activity in ethylene and 1-hexene polymerization
  作者：Vladislav A. Tuskaev、Svetlana Ch Gagieva、Michail V. Solov'ev、Dmitrii A. Kurmaev、Nikolay A. Kolosov、Ivan V. Fedyanin、Boris M. Bulychev

  DOI：10.1016/j.jorganchem.2015.08.017

  日期：2015.11

  A series of titanium complexes LTiCl2·(iPrOH)2 12-18 and heterobimetallic complex L2Ti·iPrOLi·THF 19 bearing saligenin-type [O,O]2- ligands 6-11 were synthesized in high yields from Cl2Ti(OiPr)2 or LiTi(OiPr)5. X-ray structure analyses for 15 and 19 revealed that these complexes adopt a distorted octahedron or distorted tetragonal pyramid geometry. When activated by binary activator 3Et2AlCl + Bu2Mg}

  从Cl 2高收率合成了一系列含ali皂素型[O，O] 2配体6-11的钛配合物LTiCl 2 ·（i PrOH）2 12-18和异双金属配合物L 2 Ti· i PrOLi·THF 19。 Ti（O i Pr）2或LiTi（O i Pr）5。对15和19的X射线结构分析表明，这些络合物采用扭曲的八面体或扭曲的四角锥几何形状。当由二元活化剂3Et 2 AlCl + Bu 2活化时Mg 1，配合物12-19对乙烯和1-己烯聚合表现出中等至高的活性，得到具有宽分子量分布的高分子量聚合物。这项研究的结果表明，氯化锂和氯化镁具有独特的能力来提高后茂金属前催化剂的催化能力。
• Fluorinated trienes and their use as rxr modulators
  申请人：——

  公开号：US20040248919A1

  公开（公告）日：2004-12-09

  The present invention relates to a method of modulating retinoid X receptor activity in a mammal, novel compounds and pharmaceutical compositions for modulating retinoid X receptor activity in a mammal, and methods of making compounds that modulate retinoid X receptor activity in a mammal. The compounds are represented by Structural Formula 1: The compounds of Structural Formual 1 are efficacious insulin sensitizers and do not have the undesirable side effects of increasing triglycerides or suppressing the thyroid hormone axis. 1

  本发明涉及一种调节哺乳动物中视黄醇X受体活性的方法，用于调节哺乳动物中视黄醇X受体活性的新型化合物和制备调节哺乳动物中视黄醇X受体活性的化合物的方法。这些化合物由结构式1表示：结构式1的化合物是有效的胰岛素敏化剂，并且不具有增加三酰甘油或抑制甲状腺激素轴的不良副作用。
• FLUORINATED TRIENES AND THEIR USE AS RXR MODULATORS
  申请人：ELI LILLY AND COMPANY

  公开号：EP1368296A1

  公开（公告）日：2003-12-10
• [EN] FLUORINATED TRIENES AND THEIR USE AS RXR MODULATORS<br/>[FR] TRIENES FLUORES ET LEUR UTILISATION EN TANT QUE MODULATEURS DE RXR
  申请人：LILLY CO ELI

  公开号：WO2002072528A1

  公开（公告）日：2002-09-19

  The present invention relates to a method of modulating retinoid X receptor activity in a mammal, novel compounds and pharmaceutical compositions for modulating retinoid X receptor activity in a mammal, and methods of making compounds that modulate retinoid X receptor activity in a mammal. The compounds are represented by Structural Formula 1: The compounds of Structural Formual 1 are efficacious insulin sensitizers and do not have the undesirable side effects of increasing triglycerides or suppressing the thyroid hormone axis.