3-[(4-氯苄基)氧]-2-噻吩甲酸 | 339009-58-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 中文名称: 3-[(4-氯苄基)氧]-2-噻吩甲酸
• 中文别名: 3-[(4-氯苄基)氧基]-2-噻吩羧酸
• 英文名称: 3-((4-chlorobenzyl)oxy)thiophene-2-carboxylic acid
• 英文别名: 3-[(4-Chlorobenzyl)oxy]-2-thiophenecarboxylic acid；3-[(4-chlorophenyl)methoxy]thiophene-2-carboxylic acid
• CAS: 339009-58-4
• 化学式: C₁₂H₉ClO₃S
• 分子量: 268.721
• InChiKey: PYVFVAJZMRXLTE-UHFFFAOYSA-N

物化性质

• 熔点：
  158-159°C
• 沸点：
  435.8±35.0 °C(Predicted)
• 密度：
  1.428±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  74.8
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  3-[(4-氯苄基)氧]-2-噻吩甲酸 、 苯乙炔 在 N-溴代丁二酰亚胺(NBS) 、 四(三苯基膦)钯 、 caesium carbonate 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 三环己基膦 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 以60%的产率得到3-((4-chlorobenzyl)oxy)-2-(phenylethynyl)thiophene
  参考文献：
  名称：

  钯催化脱羧溴化脱羧Sonogashira反应

  摘要：

  通过使用Pd（PPh 3）4 / PCy 3催化剂，已实现了（杂）芳基羧酸与末端炔烃的脱羧烷基化反应。这种Pd催化的方法对两个偶合伙伴均具有良好的官能团耐受性，并且能够对复杂分子进行化学修饰。该脱羧炔基反应的建立归因于发现了（杂）芳基羧酸与NBS（N-溴代琥珀酰亚胺）的高选择性脱羧溴化。

  DOI：

  10.1021/acs.orglett.8b00772

文献信息

• SALTS OF PAROXETINE
  申请人：SMITHKLINE BEECHAM PLC

  公开号：EP1091958A1

  公开（公告）日：2001-04-18
• LOW AFFINITY SCREENING METHOD
  申请人：Graffinity Pharmaceuticals Aktiengesellschaft

  公开号：EP1360489A1

  公开（公告）日：2003-11-12
• Low affinity screening method
  申请人：——

  公开号：US20040082079A1

  公开（公告）日：2004-04-29

  A parallel high throughput screening method on a solid support is disclosed that allows the detection of low affinity binding partners, comprising the steps of:(a) providing a library of different ligands;(b) forming a binding matrix comprising the ligands on a solid support by immobilising said ligands on the support; (c) contacting a target of interest with said binding matrix; (d) parallely determining a binding value of the ligand/target interaction for each type of ligand comprised in the binding matrix; (e) selecting those ligands the binding value of which in an immobilised state towards the target exceeds a predetermined threshold; (f) evaluating the affinity of each of the ligands selected in step (e) in a non-immobilised state towards the target; (g) identifying at least one ligand of step (f) as low affinity binding ligand.
• [EN] SALTS OF PAROXETINE<br/>[FR] SELS DE PAROXETINE
  申请人：SMITHKLINE BEECHAM PLC

  公开号：WO2000001692A1

  公开（公告）日：2000-01-13

  Piperidine compounds, processes for preparing them, pharmaceutical compositions comprising them and their use in therapy are disclosed.
• [EN] LOW AFFINITY SCREENING METHOD<br/>[FR] PROCEDE DE CRIBLAGE DES FAIBLES AFFINITES
  申请人：GRAFFINITY PHARM DESIGN GMBH

  公开号：WO2002063299A1

  公开（公告）日：2002-08-15

  A parallel high throughput screening method on a solid support is disclosed that allows the detection of low affinity binding partners, comprising the steps of:(a) providing a library of different ligands;(b) forming a binding matrix comprising the ligands on a solid support by immobilising said ligands on the support; (c) contacting a target of interest with said binding matrix; (d) parallely determining a binding value of the ligand/target interaction for each type of ligand comprised in the binding matrix; (e) selecting those ligands the binding value of which in an immobilised state towards the target exceeds a predetermined threshold; (f) evaluating the affinity of each of the ligands selected in step (e) in a non-immobilised state towards the target; (g) identifying at least one ligand of step (f) as low affinity binding ligand.