ethyl 3-octylbenzoate | 1446713-85-4

• 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: ethyl 3-octylbenzoate
• 英文别名: Benzoic acid, 3-octyl-, ethyl ester
• CAS: 1446713-85-4
• 化学式: C₁₇H₂₆O₂
• 分子量: 262.392
• InChiKey: RWNFGXQPGZNCLG-UHFFFAOYSA-N

物化性质

• 沸点：
  357.1±21.0 °C(Predicted)
• 密度：
  0.951±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.2
• 重原子数：
  19
• 可旋转键数：
  10
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  1-溴辛烷 、 3-溴苯甲酸乙酯 在 吡啶 、 N,N-二甲基丙烯基脲 、 2,2'-联吡啶 、 sodium iodide 、 锌 作用下， 以50%的产率得到ethyl 3-octylbenzoate
  参考文献：
  名称：

  A practical nickel-catalyzed reductive alkylation of amidophenyl bromides

  摘要：

  A modified Weix's reductive coupling for alkylation of amidoaryl bromides based on Ni(COD)(2) precatalyst and 2,2'-dipyridyl ligand was developed. This reaction is reliable for amidophenyl bromides and gives yields up to 87%, and is potentially useful in the synthesis of amidophenyl-containing molecules. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2014.10.061

文献信息

• Urea-containing isoxazole derivatives as FXR agonists and methods of use thereof
  申请人：Enanta Pharmaceuticals, Inc.

  公开号：US10597391B2

  公开（公告）日：2020-03-24

  The present invention provides compounds of Formula I, Pharmaceutically acceptable salts thereof, pharmaceutical compositions comprising these compounds and methods of using these compounds to prevent or treat FXR-mediated or TGR5-mediated diseases or conditions.

  本发明提供了式 I 的化合物、 其药学上可接受的盐、包含这些化合物的药物组合物以及使用这些化合物预防或治疗 FXR 介导或 TGR5 介导的疾病或病症的方法。
• Copolymer-Incarcerated Nickel Nanoparticles with <i>N</i>-Heterocyclic Carbene Precursors as Active Cross-Linking Agents for Corriu–Kumada–Tamao Reaction
  作者：Jean-François Soulé、Hiroyuki Miyamura、Shu̅ Kobayashi

  DOI：10.1021/ja404006w

  日期：2013.7.24

  We have developed heterogeneous polymer-incarcerated nickel nanoparticles (NPs), which catalyze cross-coupling reactions. The matrix structure of these catalysts incorporates both N-heterocyclic carbenes (NHCs) as ligands and Ni-NPs, thanks to a new design of cross-linking agents in polymer supports. These embedded NHCs were detected by field gradient swollen-resin magic angle spinning NMR analysis. They were successfully applied to Corriu-Kumada-Tamao reactions with a broad substrate scope including functional group tolerance, and the catalyst could be recovered and reused several times without loss of activity.
• UREA-CONTAINING ISOXAZOLE DERIVATIVES AS FXR AGONISTS AND METHODS OF USE THEREOF
  申请人：Enanta Pharmaceuticals, Inc.

  公开号：US20180141941A1

  公开（公告）日：2018-05-24

  The present invention provides compounds of Formula I, Pharmaceutically acceptable salts thereof, pharmaceutical compositions comprising these compounds and methods of using these compounds to prevent or treat FXR-mediated or TGR5-mediated diseases or conditions.