2-[(4-氟苄基)硫基]苯甲酸 | 329063-99-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-[(4-氟苄基)硫基]苯甲酸
• 英文名称: 2-(4-fluoro-benzylsulfanyl)-benzoic acid
• 英文别名: 2-[(4-Fluorobenzyl)thio]benzoic acid；2-[(4-fluorophenyl)methylsulfanyl]benzoic acid
• CAS: 329063-99-2
• 化学式: C₁₄H₁₁FO₂S
• mdl: MFCD02063348
• 分子量: 262.305
• InChiKey: QIXJHCMEEJJMFH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.071
• 拓扑面积：
  62.6
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2930909090

反应信息

• 作为反应物：
  描述：

  2-[(4-氟苄基)硫基]苯甲酸 在 间氯过氧苯甲酸 作用下， 以 丙酮 为溶剂， 反应 0.33h， 以53%的产率得到2-(4-fluoro-benzylsulfinyl)-benzoic acid
  参考文献：
  名称：

  Photoisomerization in an analogous set of ruthenium sulfoxide complexes

  摘要：

  Complexes of the type [Ru(bpy)(2)(OSOBnR)](PF6) where bpy is 2,2'-bipyridine and OSOBnR is a 4-substituted benzylsulfinylbenzoate with R = NO2, F, Cl, H, CH3, CF3 and OCH3, have been prepared and investigated by H-1 NMR spectroscopy, cyclic voltammetry and UV-vis spectroscopy. Despite the distance of the R group from ruthenium, the Ru3+/2+ reduction potential and charge transfer absorption maximum vary predictably with the electron withdrawing nature of the group. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jphotochem.2010.11.002
• 作为产物：
  描述：

  硫代水杨酸 、 4-氟溴苄 在 sodium hydroxide 、 盐酸 作用下， 以 甲醇 、 丙酮 、 水 为溶剂， 反应 4.5h， 以58%的产率得到2-[(4-氟苄基)硫基]苯甲酸
  参考文献：
  名称：

  Photoisomerization in an analogous set of ruthenium sulfoxide complexes

  摘要：

  Complexes of the type [Ru(bpy)(2)(OSOBnR)](PF6) where bpy is 2,2'-bipyridine and OSOBnR is a 4-substituted benzylsulfinylbenzoate with R = NO2, F, Cl, H, CH3, CF3 and OCH3, have been prepared and investigated by H-1 NMR spectroscopy, cyclic voltammetry and UV-vis spectroscopy. Despite the distance of the R group from ruthenium, the Ru3+/2+ reduction potential and charge transfer absorption maximum vary predictably with the electron withdrawing nature of the group. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jphotochem.2010.11.002

文献信息

• Design and synthesis of new 2-substituted-5-(2-benzylthiophenyl)-1,3,4-oxadiazoles as benzodiazepine receptor agonists
  作者：Afshin Zarghi、Mehrdad Faizi、Bijan Shafaghi、Avideh Ahadian、Hamid R. Khojastehpoor、Vahideh Zanganeh、Sayyed A. Tabatabai、Abbas Shafiee

  DOI：10.1016/j.bmcl.2005.04.018

  日期：2005.6

  synthesized as anticonvulsant agents. Conformational analysis and superimposition of energy minima conformers of the designed molecules on estazolam, a known benzodiazepine receptor agonist, revealed that the main proposed benzodiazepine pharmacophores were well matched. Electroshock and pentylenetetrazole-induced lethal convulsion tests showed that the introduction of an amino group in position 2 of 1

  设计并合成了一系列新型的2-取代的5-（2-苄硫基苯基）-1,3,4-恶二唑类作为抗惊厥剂。在已知的苯并二氮杂receptor受体激动剂estazolam上对所设计分子的构象分析和能量最小构象子的叠加表明，主要提出的苯并二氮杂药效基团很好地匹配。电击和戊四唑诱导的致死惊厥试验表明，在1,3,4-恶二唑环的2位引入氨基和在苄硫基部分的对位引入氟取代基具有最佳的惊厥活性。看来这种作用是通过苯并二氮杂receptor受体机制介导的。
• Photoisomerization in an analogous set of ruthenium sulfoxide complexes
  作者：Brianne L. Porter、Beth Anne McClure、Eric R. Abrams、James T. Engle、Christopher J. Ziegler、Jeffrey J. Rack

  DOI：10.1016/j.jphotochem.2010.11.002

  日期：2011.1

  Complexes of the type [Ru(bpy)(2)(OSOBnR)](PF6) where bpy is 2,2'-bipyridine and OSOBnR is a 4-substituted benzylsulfinylbenzoate with R = NO2, F, Cl, H, CH3, CF3 and OCH3, have been prepared and investigated by H-1 NMR spectroscopy, cyclic voltammetry and UV-vis spectroscopy. Despite the distance of the R group from ruthenium, the Ru3+/2+ reduction potential and charge transfer absorption maximum vary predictably with the electron withdrawing nature of the group. (C) 2010 Elsevier B.V. All rights reserved.