4-氟苯甲酸[(4-羟基-3-甲氧基苯基)亚甲基]酰肼 | 62433-13-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 4-氟苯甲酸[(4-羟基-3-甲氧基苯基)亚甲基]酰肼
• 英文名称: 4-fluorobenzoic acid [(4-hydroxy-3-methoxyphenyl)methylene]hydrazide
• 英文别名: Vanillin-4-fluorbenzoylhydrazon；4-fluoro-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
• CAS: 62433-13-0
• 化学式: C₁₅H₁₃FN₂O₃
• mdl: MFCD00096015
• 分子量: 288.278
• InChiKey: HSLJCVFRPDQHIY-UHFFFAOYSA-N

物化性质

• 熔点：
  183 °C(Solv: ethanol (64-17-5))
• 密度：
  1.25±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  70.9
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 海关编码：
  2928000090

反应信息

• 作为产物：
  描述：

  4-氟苯甲酸苯酯 在 一水合肼 作用下， 以 甲醇 、 乙醇 为溶剂， 反应 0.5h， 生成 4-氟苯甲酸[(4-羟基-3-甲氧基苯基)亚甲基]酰肼
  参考文献：
  名称：

  Synthesis and characterization of novel hydrazide–hydrazones and the study of their structure–antituberculosis activity

  摘要：

  A series of hydrazide-hydrazones, based on a series of 4-substituted benzoic acid, were synthesized, and their structures were elucidated and screened for the antituberculosis activity against Mycobacterium tuberculosis H37Rv with the help of the BACTEC 460 radiometric system. Compound 3. 4-fluorobenzoic acid [((5-nitro)thiophen-2yl) methylene]hydrazide showed the highest inhibitory activity in this series. The search of pharmacophores was done by means of the Electronic-Topological Method (ETM). The model developed in this study is supposed to be applied to the design, preparation and screening of new compounds of similar structure in order to further test and optimize the model with the eventual goal of preparing new anti-tubercular agents. (c) 2006 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2006.06.009

文献信息

• Synthesis and characterization of novel hydrazide–hydrazones and the study of their structure–antituberculosis activity
  作者：Koçyiğit-Kaymakçıoğlu Bedia、Oruç Elçin、Unsalan Seda、Kandemirli Fatma、Shvets Nathaly、Rollas Sevim、Anatholy Dimoglo

  DOI：10.1016/j.ejmech.2006.06.009

  日期：2006.11

  A series of hydrazide-hydrazones, based on a series of 4-substituted benzoic acid, were synthesized, and their structures were elucidated and screened for the antituberculosis activity against Mycobacterium tuberculosis H37Rv with the help of the BACTEC 460 radiometric system. Compound 3. 4-fluorobenzoic acid [((5-nitro)thiophen-2yl) methylene]hydrazide showed the highest inhibitory activity in this series. The search of pharmacophores was done by means of the Electronic-Topological Method (ETM). The model developed in this study is supposed to be applied to the design, preparation and screening of new compounds of similar structure in order to further test and optimize the model with the eventual goal of preparing new anti-tubercular agents. (c) 2006 Elsevier Masson SAS. All rights reserved.