3-溴-2,5,6-三氟苯甲酸 | 118829-12-2

• 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: 3-溴-2,5,6-三氟苯甲酸
• 英文名称: 3-bromo-2,5,6-trifluorobenzoic acid
• CAS: 118829-12-2
• 化学式: C₇H₂BrF₃O₂
• 分子量: 254.991
• InChiKey: IKADJZHHXKPMAH-UHFFFAOYSA-N

物化性质

• 熔点：
  114-116 °C
• 沸点：
  276.6±40.0 °C(Predicted)
• 密度：
  1.949±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-溴-2,5,6-三氟苯甲酸 在 正丁基锂 、 氢氟酸 、 六氟化硫 作用下， 反应 8.08h， 生成 2,-三氟-(氟甲基)苯甲酸
  参考文献：
  名称：

  New 8-(trifluoromethyl)-substituted quinolones. The benefits of the 8-fluoro group with reduced phototoxic risk

  摘要：

  A series of 8-(trifluoromethyl)-substituted quinolones has been prepared and evaluated for in vitro and in vivo antibacterial activity, and phototolerance in a mouse phototolerance assay. These analogues were compared to the corresponding series of 6,8-difluoro- and 6-fluoro-8H-quinolones (ciprofloxacin type). Although their in vitro antibacterial activities are less than the 6,8-difluoro analogues, the 8-(trifluoromethyl)quinolones are generally equivalent to their 8H analogues. In vivo, they are comparable to the 6,8-difluoro series and show up to 10-fold improvement in efficacy when compared to their ciprofloxacin counterparts vs Streptococcus pyogenes and Streptococcus pneumonia. In the phototolerance model, the 8-(trifluoromethyl)quinolones are comparable to the 8H-quinolones. Both of these series display much higher no effect doses (greater tolerance) than the corresponding 6,8-difluoroquinolones.

  DOI：

  10.1021/jm00080a023
• 作为产物：
  描述：

  2,4,5-三氟溴苯 生成 3-溴-2,5,6-三氟苯甲酸
  参考文献：
  名称：

  BRIDGES, ALEXANDER J.;DOMAGALA, JOHN M.

  摘要：

  DOI：

文献信息

• [EN] HETEROCYCLYL PYRAZOLOPYRIMIDINE ANALOGUES AS JAK INHIBITORS<br/>[FR] ANALOGUES D'HÉTÉROCYCLYL PYRAZOLOPYRIMIDINE EN TANT QU'INHIBITEURS DE JAK
  申请人：CELLZOME LTD

  公开号：WO2011048082A1

  公开（公告）日：2011-04-28

  The present invention relates to compounds of formula (I) wherein X1 to X5, Y, Z1 to Z3, and R have the meaning as cited in the description and the claims. Said compounds are useful as JAK inhibitors for the treatment or prophylaxis of immunological, inflammatory, autoimmune, allergic disorders, and immunologically-mediated diseases. The invention also relates to pharmaceutical compositions including said compounds, the preparation of such compounds as well as the use as medicaments.

  本发明涉及式(I)的化合物，其中X1至X5，Y，Z1至Z3和R的含义如描述和权利要求中所述。所述化合物可用作JAK抑制剂，用于治疗或预防免疫、炎症、自身免疫、过敏性疾病和免疫介导性疾病。该发明还涉及包括所述化合物的药物组合物，以及制备这类化合物以及用作药物的用途。
• Antibacterial agents
  申请人：Warner-Lambert Company

  公开号：US04920120A1

  公开（公告）日：1990-04-24

  Novel naphthyridine-, and quinolinecarboxylic acids as antibacterial agents are described as well as methods for their manufacture, formulation, and use in treating bacterial infections including the description of certain novel intermediates used in the manufacture of the antibacterial agents.

  描述了新型萘啶基和喹啉基羧酸作为抗菌剂的小说，以及它们的制造、配方和用于治疗细菌感染的方法，包括用于制造抗菌剂的某些新型中间体的描述。
• Optimization of Blood–Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold
  作者：Ha T. Do、Huiying Li、Georges Chreifi、Thomas L. Poulos、Richard B. Silverman

  DOI：10.1021/acs.jmedchem.8b02032

  日期：2019.3.14

  optimization related to BBB penetration of neuronal nitric oxide synthase (nNOS) inhibitors toward the development of new drugs for neurodegenerative diseases. Various approaches, including enhancing lipophilicity and rigidity of new inhibitors and modulating the p Ka of amino groups, have been employed. In addition to determining inhibitor potency and selectivity, crystal structures of most newly designed

  由于血脑屏障（BBB），有效地将治疗药物输送到人脑是中枢神经系统药物开发中最具挑战性的任务之一。为了克服BBB，必须同时解决化合物的被动渗透性和外向转运蛋白的责任。在这里，我们报告了我们的优化与神经元一氧化氮合酶（nNOS）抑制剂的BBB渗透有关，以开发用于神经退行性疾病的新药。已经采用了各种方法，包括增强新抑制剂的亲脂性和刚性以及调节氨基的p Ka。除了确定抑制剂的效力和选择性外，还确定了与各种一氧化氮合酶同工型复合的大多数新设计化合物的晶体结构。我们发现了一个新的类似物（21），
• [EN] POTENT HUMAN NEURONAL NITRIC OXIDE SYNTHASE INHIBITORS<br/>[FR] INHIBITEURS PUISSANTS DE L'OXYDE NITRIQUE SYNTHASE NEURONALE HUMAINE
  申请人：UNIV NORTHWESTERN

  公开号：WO2021173111A1

  公开（公告）日：2021-09-02

  Disclosed are 2-aminopyridine derivative compounds for use as inhibitors of nitric oxide synthase (NOS). In particular, the field of the invention relates to 2-aminopyridine derivative compounds for use as inhibitors of neuronal nitric oxide synthase (nNOS), which are formulated as pharmaceutical compositions for treating diseases and disorders associated with nNOS such as Alzheimer's, Parkinson's, and Huntington's diseases, and amytrophic lateral sclerosis, cerebral palsy, stroke/ischemic brain damage, and migraine headaches.

  本发明涉及用作一氧化氮合酶（NOS）抑制剂的2-氨基吡啶衍生物化合物。具体而言，本发明领域涉及用作神经元一氧化氮合酶（nNOS）抑制剂的2-氨基吡啶衍生物化合物，其配制为药物组合物，用于治疗与nNOS相关的疾病和障碍，如阿尔茨海默病、帕金森病、亨廷顿病、肌萎缩性侧索硬化、脑瘫、中风/缺血性脑损伤和偏头痛。
• 8-trifluoromethyl quinolones as antibacterial agents
  申请人：Warner-Lambert Company

  公开号：US04780468A1

  公开（公告）日：1988-10-25

  A novel series of quinolone carboxylic acids for use as antibacterial agents are described. Methods for making the compounds, methods of using the compounds and compositions containing them are also described. Certain novel intermediates are also described.

  描述了一系列新的喹诺酮羧酸，用作抗菌剂。还描述了制备化合物的方法，使用化合物的方法以及含有它们的组合物。还描述了某些新的中间体。