4-(4-氟苯基)-3-甲基-1H-1,2,4-噻唑-5(4H)-酮 | 860650-96-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 4-(4-氟苯基)-3-甲基-1H-1,2,4-噻唑-5(4H)-酮
• 英文名称: 4-(p-fluorophenyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• 英文别名: 4-(4-Fluorophenyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one；4-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-one
• CAS: 860650-96-0
• 化学式: C₉H₈FN₃O
• mdl: MFCD03787254
• 分子量: 193.18
• InChiKey: BATKZKFLRJTOLB-UHFFFAOYSA-N

物化性质

• 熔点：
  210℃
• 密度：
  1.38

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  44.7
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  4-(4-氟苯基)-3-甲基-1H-1,2,4-噻唑-5(4H)-酮 、 4-硝基邻苯二甲腈 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.08h， 生成 1-(3,4-dicyanophenyl)-(4-p-fluorophenyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
  参考文献：
  名称：

  Microwave-assisted and conventional synthesis of new phthalocyanines containing 4-(p-fluorophenyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one moieties

  摘要：

  New metal-free and metal (Zn, Ni, Cu and Co) phthalocyanines containing 4-(p-fluorophenyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one moiety have been prepared from 1-(3,4-dicyanophenyl)-4-(p-fluorophenyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one by both conventional and microwave-assisted methods. All of these compounds are soluble in CHCl3, DMF and DMSO. The new compounds have been characterized by elemental analysis, IR, NMR, UV-Vis spectroscopies. The crystal structures of compounds I and 11 were also determined by the single crystal diffraction technique. (C) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2007.06.067
• 作为产物：
  描述：

  (1-乙氧基乙基亚基)肼基甲酸乙酯 、 4-氟苯胺 反应 3.0h， 以50%的产率得到4-(4-氟苯基)-3-甲基-1H-1,2,4-噻唑-5(4H)-酮
  参考文献：
  名称：

  Microwave-assisted and conventional synthesis of new phthalocyanines containing 4-(p-fluorophenyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one moieties

  摘要：

  New metal-free and metal (Zn, Ni, Cu and Co) phthalocyanines containing 4-(p-fluorophenyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one moiety have been prepared from 1-(3,4-dicyanophenyl)-4-(p-fluorophenyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one by both conventional and microwave-assisted methods. All of these compounds are soluble in CHCl3, DMF and DMSO. The new compounds have been characterized by elemental analysis, IR, NMR, UV-Vis spectroscopies. The crystal structures of compounds I and 11 were also determined by the single crystal diffraction technique. (C) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2007.06.067

文献信息

• [EN] GPR139 RECEPTOR MODULATORS<br/>[FR] MODULATEURS DU RÉCEPTEUR GPR139
  申请人：BLACKTHORN THERAPEUTICS INC

  公开号：WO2021127459A1

  公开（公告）日：2021-06-24

  Compounds are provided that modulate the GPR139 receptor, compositions containing the same, and to methods of their preparation and use for treatment of a malcondition wherein modulation of the GPR139 receptor is medically indicated or beneficial. Such compounds have the structure of Formula (I): or a pharmaceutically acceptable isomer, racemate, hydrate, solvate, isotope, or salt thereof, wherein R1, R4, R5, R9, R10, Q6, Q7, and Q12 are as defined herein.

  提供了调节GPR139受体的化合物，含有这些化合物的组合物，以及它们的制备和用于治疗GPR139受体调节在医学上指示或有益的疾病的方法。这些化合物具有以下结构的化学式（I）：或其药学上可接受的异构体、拉克酸盐、水合物、溶剂化合物、同位素或盐，其中R1、R4、R5、R9、R10、Q6、Q7和Q12如本文所定义。
• [EN] MICROWAVE-ASSISTED SYNTHESIS OF PERFLUOROPHTHALOCYANINE MOLECULES<br/>[FR] SYNTHÈSE ASSISTÉE PAR MICRO-ONDES DE MOLÉCULES DE PERFLUOROPHTHALOCYANINE
  申请人：NEW JERSEY TECH INST

  公开号：WO2009139973A1

  公开（公告）日：2009-11-19

  Advantageous microwave-assisted methods for synthesis of fluorinated phthalocyanines are provided. The microwave-assisted methods offer enhanced yields, substantially eliminate reaction solvents, and facilitate purification relative to conventional synthesis techniques. Typical implementation involve a reaction mixture that includes perfluoro-phthalonitrile that is reacted in a vessel with application of microwave energy for a reaction period sufficient to yield a fluorinated phthalocyanine. The fluorinated phthalocyanines synthesized according to the disclosed microwave-assisted methods have wide ranging applications, e.g., corrosion-related applications, coating-related applications, catalysis, and the production of optical and electronic materials.

  提供了有利的微波辅助合成氟化酞菁的方法。这些微波辅助方法提供了增强产量，基本消除反应溶剂，并相对于传统合成技术便于纯化的优势。典型的实施方式涉及一个反应混合物，其中包括全氟酞菁腈，该混合物在施加微波能量的容器中反应一段足以产生氟化酞菁的时间。根据披露的微波辅助方法合成的氟化酞菁具有广泛的应用，例如与腐蚀相关的应用、涂层相关的应用、催化和光学电子材料的生产。
• Perfluorophthalocyanine Molecules and Methods of Synthesis
  申请人：Gorun Sergiu M.

  公开号：US20110172437A1

  公开（公告）日：2011-07-14

  Advantageous methods for synthesis of fluorinated phthalocyanines are provided. Typical implementation involves a reaction mixture that includes perfluoro compound that is reacted for a reaction period sufficient to yield a fluorinated phthalocyanine of formula F 64 PcM, wherein “Pc” is any phthalocyanine macrocycle and “M” is hydrogen. Novel fluorinated phthalocyanine molecules/compounds are also provided herein, including specifically compounds that include fluorinated phthalocyanines wherein “M” is Cu or V═O. The fluorinated phthalocyanines have wide ranging applications, e.g., corrosion-related applications, coating-related applications, catalysis, and the production of optical and electronic materials.

  本文提供了合成含氟酞菁的有利方法。典型实施涉及反应混合物，其中包括全氟化合物，反应时间足以产生式F64PcM的含氟酞菁，其中“Pc”是任何酞菁大环，而“M”是氢。本文还提供了新型含氟酞菁分子/化合物，包括具体包括含氟酞菁的化合物，其中“M”是Cu或V═O。这些含氟酞菁具有广泛的应用，例如与腐蚀有关的应用，涂层相关的应用，催化和光电材料的生产。
• MICROWAVE-ASSISTED SYNTHESIS OF PERFLUOROPHTHALOCYANINE MOLECULES
  申请人：New Jersey Institute of Technology

  公开号：EP2285907A1

  公开（公告）日：2011-02-23
• PERFLUOROPHTHALOCYANINE MOLECULES AND METHODS FOR SYNTHESIS
  申请人：New Jersey Institute of Technology

  公开号：EP2285909A1

  公开（公告）日：2011-02-23