(S)-2-(4-chlorophenyl)-3,3-dimethylbutanoic acid | 1208553-23-4

• 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: (S)-2-(4-chlorophenyl)-3,3-dimethylbutanoic acid
• 英文别名: (2S)-2-(4-chlorophenyl)-3,3-dimethylbutanoic acid
• CAS: 1208553-23-4
• 化学式: C₁₂H₁₅ClO₂
• 分子量: 226.703
• InChiKey: VTRJJPODZWNJPN-JTQLQIEISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (S)-2-(4-chlorophenyl)-3,3-dimethylbutanoic acid 生成 (2S)-N-tert-butyl-2-(4-chlorophenyl)-3,3-dimethylbutanamide
  参考文献：
  名称：

  OI, NAOBUMI;KITAHARA, HAJIMU;MATSUSHITA, YASUHIRO, J. HIGH RESOLUT. CHROMATOGR., 13,(1990) N0, C. 720-724

  摘要：

  DOI：
• 作为产物：
  描述：

  2-(1-(4-chlorophenyl)-2,2-dimethylpropylidene)-1,3-dithiane 在 甲醇 、 mercury dichloride 、 水 、 lithium hydroxide 作用下， 以 水 、 乙醇 为溶剂， 反应 18.0h， 生成 (S)-2-(4-chlorophenyl)-3,3-dimethylbutanoic acid 、 (2R)-2-(4-chlorophenyl)-3,3-dimethylbutanoic acid
  参考文献：
  名称：

  The first synthetic agonists of FFA2: Discovery and SAR of phenylacetamides as allosteric modulators

  摘要：

  Free fatty acid receptor 2 (FFA2) is a G-protein coupled receptor for which only short-chain fatty acids (SCFAs) have been reported as endogenous ligands. We describe the discovery and optimization of phenylacetamides as allosteric agonists of FFA2. These novel ligands can suppress adipocyte lipolysis in vitro and reduce plasma FFA levels in vivo, suggesting that these allosteric modulators can serve as pharmacological tools for exploring the potential function of FFA2 in various disease conditions. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.11.112

文献信息

• OI, NAOBUMI;KITAHARA, HAJIMU;MATSUSHITA, YASUHIRO, J. HIGH RESOLUT. CHROMATOGR., 13,(1990) N0, C. 720-724
  作者：OI, NAOBUMI、KITAHARA, HAJIMU、MATSUSHITA, YASUHIRO

  DOI：——

  日期：——
• [EN] INSECTICIDE COMPOSITION<br/>[ES] COMPOSICION INSECTICIDA<br/>[FR] COMPOSITION INSECTICIDE
  申请人：RODRIGUEZ RAMOS RAFAEL

  公开号：WO2000053017A1

  公开（公告）日：2000-09-14

  La composición insecticida contiene como ingredientes activos (a) fósforotioato de O,O-dimetil O-4-nitro-m-tolilo; y (b) α-(4-clorofenil)-3-metil-isovalerato de α-ciano-3-fenoxibencilo, sus estereoisómeros aislados y mezclas de los mismos, por ejemplo, (S)-α-(4-clorofenil)-3-metil-isovalerato de (S)-α-ciano-3-fenoxibencilo, en una relación en peso comprendida entre 50:1 y 1:1 [ingrediente a): ingrediente b)]. La composición puede utilizarse tal cual o mezclada con un vehículo apropiado, junto con, opcionalmente, aditivos y agentes auxiliares de formulación. Las composiciones y formulaciones mencionadas son especialmente adecuadas para controlar carcoma, polillas y termitas.
• The first synthetic agonists of FFA2: Discovery and SAR of phenylacetamides as allosteric modulators
  作者：Yingcai Wang、Xianyun Jiao、Frank Kayser、Jiwen Liu、Zhongyu Wang、Malgorzata Wanska、Joanne Greenberg、Jennifer Weiszmann、Hongfei Ge、Hui Tian、Simon Wong、Ralf Schwandner、Taeweon Lee、Yang Li

  DOI：10.1016/j.bmcl.2009.11.112

  日期：2010.1

  Free fatty acid receptor 2 (FFA2) is a G-protein coupled receptor for which only short-chain fatty acids (SCFAs) have been reported as endogenous ligands. We describe the discovery and optimization of phenylacetamides as allosteric agonists of FFA2. These novel ligands can suppress adipocyte lipolysis in vitro and reduce plasma FFA levels in vivo, suggesting that these allosteric modulators can serve as pharmacological tools for exploring the potential function of FFA2 in various disease conditions. (C) 2009 Elsevier Ltd. All rights reserved.