3'-tert.-Butyl-biphenyl-4-carbonsaeure | 5728-34-7

• 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: 3'-tert.-Butyl-biphenyl-4-carbonsaeure
• 英文别名: 3a(2)-(1,1-Dimethylethyl)[1,1a(2)-biphenyl]-4-carboxylic acid；4-(3-tert-butylphenyl)benzoic acid
• CAS: 5728-34-7
• 化学式: C₁₇H₁₈O₂
• 分子量: 254.329
• InChiKey: JIHQMQMGCUONBM-UHFFFAOYSA-N

物化性质

• 沸点：
  405.6±34.0 °C(Predicted)
• 密度：
  1.087±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  苯甲酸甲酯 、 3-叔丁基苯胺 生成 3'-tert.-Butyl-biphenyl-4-carbonsaeure
  参考文献：
  名称：

  一些取代的联苯-4-羧酸，4-联苯基乙酸和4-氨基联苯的合成

  摘要：

  描述了一系列取代的联苯-4-羧酸和4-氨基联苯的合成。包括母体联苯-4-羧酸，4-联苯基乙酸和三种取代的4-联苯基乙酸的制剂。

  DOI：

  10.1039/j39660000840

文献信息

• A Novel Biphenyl-based Chemotype of Retinoid X Receptor Ligands Enables Subtype and Heterodimer Preferences
  作者：Julius Pollinger、Simone Schierle、Leonie Gellrich、Julia Ohrndorf、Astrid Kaiser、Pascal Heitel、Apirat Chaikuad、Stefan Knapp、Daniel Merk

  DOI：10.1021/acsmedchemlett.9b00306

  日期：2019.9.12

  The nuclear retinoid X receptors (RXRs) are key ligand sensing transcription factors that serve as universal nuclear receptor heterodimer partners and are thus involved in numerous physiological processes. Therapeutic targeting of RXRs holds high potential but available RXR activators suffer from limited safety. Selectivity for RXR subtypes or for certain RXR heterodimers are promising strategies for safer RXR modulation. Here, we report systematic structure activity relationship studies on biphenyl carboxylates as new RXR ligand chemotype. We discovered specific structural modifications that enhance potency on RXRs, govern subtype preference, and vary modulation of different RXR heterodimers. Fusion of these structural motifs enabled specific tuning of subtype preferential profiles with markedly improved potency. Our results provide further evidence that RXR subtype selective ligands can be designed and present a novel chemotype of RXR modulators that can be tuned for subtype and heterodimer preferences.
• US7671085B2
  申请人：——

  公开号：US7671085B2

  公开（公告）日：2010-03-02
• The synthesis of some substituted biphenyl-4-carboxylic acids, 4-biphenylylacetic acids, and 4-aminobiphenyls
  作者：D. J. Byron、G. W. Gray、R. C. Wilson

  DOI：10.1039/j39660000840

  日期：——

  The synthesis of a range of substituted biphenyl-4-carboxylic acids and 4-aminobiphenyls is described. Preparations are included for the parent biphenyl-4-carboxylic acid, and for 4-biphenylylacetic acid and three substituted 4-biphenylylacetic acids.

  描述了一系列取代的联苯-4-羧酸和4-氨基联苯的合成。包括母体联苯-4-羧酸，4-联苯基乙酸和三种取代的4-联苯基乙酸的制剂。