5-Bromo-2-[3-(trifluoromethyl)anilino]benzoic acid | 1019854-42-2

• 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: 5-Bromo-2-[3-(trifluoromethyl)anilino]benzoic acid
• CAS: 1019854-42-2
• 化学式: C₁₄H₉BrF₃NO₂
• 分子量: 360.13
• InChiKey: WWTNJEXUBOVALJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  49.3
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  氟灭酸 在 溴 作用下， 以 甲醇 为溶剂， 反应 1.0h， 以53%的产率得到5-Bromo-2-[3-(trifluoromethyl)anilino]benzoic acid
  参考文献：
  名称：

  通过计算对接和结构修饰衍生自氟芬那酸的髓过氧化物酶抑制剂的概念。

  摘要：

  髓过氧化物酶（MPO）抑制剂的开发已使用氟苯那酸作为先导化合物进行。首次尝试将药物及其类似物在MPO活性位点进行计算对接。然后使用三种方法合成并评估了几种分子，以测量其抑制活性：（i）牛磺酸测定，（ii）化合物II的积累和（iii）通过ELISA进行的LDL氧化。大多数合成的分子具有与氟芬那酸相同的活性，但是它们均不能抑制MPO依赖性的LDL氧化。然而，实验为合理构想MPO抑制剂提供了一些有用的指示。

  DOI：

  10.1016/j.bmc.2007.11.025

文献信息

• SAFENING AGENT
  申请人：Williams Richard

  公开号：US20120088667A1

  公开（公告）日：2012-04-12

  A compound selected from a composition comprising an auxin, an auxin precursor, an auxin metabolite or a derivative of said auxin, auxin precursor or auxin metabolite and acetaminophen or a derivative thereof for use as a plant safener.
• ABSCISSION AND CROP STORAGE UNIT
  申请人：Williams Richard Henry

  公开号：US20120101164A1

  公开（公告）日：2012-04-26

  A composition comprising a compound selected from an auxin, an auxin precursor, an auxin metabolite or a derivative of said auxin, auxin precursor or auxin metabolite or a mixture thereof and optionally acetaminophen or a derivative thereof for improving post-harvest storability of crops.
• POLLINATION IMPROVER
  申请人：Williams Richard

  公开号：US20120135864A1

  公开（公告）日：2012-05-31

  A composition suitable for improving seed quality in a plant comprising: (i) a compound selected from an auxin, an auxin precursor, an auxin metabolite or a derivative of said auxin, auxin precursor or auxin metabolite; (ii) acetaminophen or a derivative thereof; and further comprising at least one compound selected from (iii) to (v) wherein: (iii) is a cytokinin, (iv) is another agrochemically acceptable additive, and (v) is a thiosulphate.
• PLANT GROWTH REGULATOR ADDITIVE
  申请人：Williams Richard

  公开号：US20120108431A1

  公开（公告）日：2012-05-03

  The present invention relates to a method and composition for improving the efficacy of a plant growth regulator by the use of, particularly but not exclusively, anthranilic acid in combination with an additional agrochemically acceptable additive.
• Conception of myeloperoxidase inhibitors derived from flufenamic acid by computational docking and structure modification
  作者：Pierre Van Antwerpen、Martine Prévost、Karim Zouaoui-Boudjeltia、Sajida Babar、I. Legssyer、Patrick Moreau、Nicole Moguilevsky、Michel Vanhaeverbeek、Jean Ducobu、Jean Nève

  DOI：10.1016/j.bmc.2007.11.025

  日期：2008.2.15

  inhibitors has been conducted using flufenamic acid as a lead compound. Computational docking of the drug and its analogs in the MPO active site was first attempted. Several molecules were then synthesized and assessed using three procedures for the measurement of their inhibiting activity: (i) the taurine assay, (ii) the accumulation of compound II, and (iii) the LDL oxidation by ELISA. Most of the synthesized

  髓过氧化物酶（MPO）抑制剂的开发已使用氟苯那酸作为先导化合物进行。首次尝试将药物及其类似物在MPO活性位点进行计算对接。然后使用三种方法合成并评估了几种分子，以测量其抑制活性：（i）牛磺酸测定，（ii）化合物II的积累和（iii）通过ELISA进行的LDL氧化。大多数合成的分子具有与氟芬那酸相同的活性，但是它们均不能抑制MPO依赖性的LDL氧化。然而，实验为合理构想MPO抑制剂提供了一些有用的指示。