3-氨基-5-(三氟甲基)苯甲酸乙酯 | 188781-43-3

• 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-氨基-5-(三氟甲基)苯甲酸乙酯
• 英文名称: ethyl 3-amino-5-(trifluoromethyl)benzoate
• 英文别名: Benzoic acid, 3-amino-5-(trifluoromethyl)-, ethyl ester
• CAS: 188781-43-3
• 化学式: C₁₀H₁₀F₃NO₂
• 分子量: 233.19
• InChiKey: VRDSJRSCKTXBNB-UHFFFAOYSA-N

物化性质

• 熔点：
  72-74 °C(Solv: hexane (110-54-3); ethyl acetate (141-78-6))
• 沸点：
  307.4±42.0 °C(Predicted)
• 密度：
  1.298±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  52.3
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3-氨基-5-(三氟甲基)苯甲酸乙酯 在 盐酸 、 亚硝酸 、 tin(ll) chloride 作用下， 生成 3-Hydrazino-5-trifluoromethyl-benzoic acid ethyl ester
  参考文献：
  名称：

  Nagarajan, K.; Talwalker, P.K.; Kulkarni, C.L., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1984, vol. 23, # 12, p. 1243 - 1257

  摘要：

  DOI：
• 作为产物：
  描述：

  3-硝基-5-(三氟甲基)苯甲酸 在 palladium on activated charcoal 草酰氯 、 氢气 、 N,N-二甲基甲酰胺 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 为溶剂， 反应 54.0h， 生成 3-氨基-5-(三氟甲基)苯甲酸乙酯
  参考文献：
  名称：

  2-Chloro-4-(trifluoromethyl)pyrimidine-5-N-(3‘,5‘-bis(trifluoromethyl)phenyl)- carboxamide:  A Potent Inhibitor of NF-κB- and AP-1-Mediated Gene Expression Identified Using Solution-Phase Combinatorial Chemistry

  摘要：

  Described is the identification of a novel series of compounds that blocks the activation of two key transcription factors, AP-1 and NF-kB. These transcription factors regulate the expression of several critical proinflammatory proteins and cytokines and represent attractive targets for drug discovery. Through the use of high throughput screening and solution-phase parallel synthesis, inhibitors of both NF-kB and AP-1 were identified. In subsequent testing, these compounds were also shown to block both IL-2 and IL-8 levels in the same cells. One of the most potent compounds in this series, 28, was active in several animal models of inflammation and immunosuppression, thus validating the importance of AP-1 and NF-kB as potential therapeutic targets. The synthesis and preliminary structure-activity relationships of these compounds is addressed.

  DOI：

  10.1021/jm970671g

文献信息

• 激酶抑制剂
  申请人：曼彻斯特大学

  公开号：CN112119077A

  公开（公告）日：2020-12-22

  本发明涉及某些4‑(取代的苯胺)‑2‑(取代的哌啶‑1‑基)嘧啶‑5‑甲酰胺化合物，其可用于治疗或预防通过CaMK1同种型的信号传导介导的疾病或医学病况。例如，此类化合物及其盐可用于治疗或预防多种不同的癌症、代谢性疾病(包括2型糖尿病)和/或免疫介导的疾病。
• Pyrimidine carboxamides and related compounds and methods for treating
  申请人：Signal Pharmaceuticals, Inc.

  公开号：US05811428A1

  公开（公告）日：1998-09-22

  Compounds having utility as antinflammatory agents in general and, more specifically, for the prevention and/or treatment of immunoinflammatory and autoimmune diseases are disclosed. The compounds are pyrimidine- or pyrazine-containing compounds and, in one embodiment, are carboxyamides of the same. Methods are also disclosed for preventing and/or treating inflammatory conditions by administering to an animal in need thereof an effective amount of a compound of this invention, preferably in the form of a pharmaceutical composition.

  本发明揭示了作为抗炎药物一般以及更具体地用于预防和/或治疗免疫炎症性和自身免疫性疾病的有用化合物。这些化合物是含有嘧啶或吡嗪的化合物，在一个实施例中，它们是相同的羧酰胺。还揭示了通过向需要的动物投与本发明化合物的有效量，优选地以药物组合物的形式，来预防和/或治疗炎症性疾病的方法。
• Reaction of Nitroorganic Compounds Using Thiourea Catalysts Anchored to Polymer Support
  作者：Yoshiji Takemoto、Hideto Miyabe、Sayo Tuchida、Masashige Yamauchi

  DOI：10.1055/s-2006-950196

  日期：——

  Immobilization of chiral thiourea catalyst was studied. The PEG-bound thiourea showed better catalytic activity than those of the carboxypolystyrene HL resin-bound and TentaGel carboxy resin-bound thioureas. In the presence of PEG-bound thiourea, Michael and tandem Michael reactions of trans-β-nitrostyrene proceeded enantioselectively.

  研究了手性硫脲催化剂的固定化。与羧基聚苯乙烯 HL 树脂和 TentaGel 羧基树脂结合的硫脲相比，PEG 结合的硫脲显示出更好的催化活性。在 PEG 结合型硫脲存在的情况下，反式-δ-硝基苯乙烯的迈克尔反应和串联迈克尔反应可进行对映选择性反应。
• 1H-Indole-2-Carboxylic Acid Derivatives Useful As PPAR Modulators
  申请人：Oplinger Jeffrey Alan

  公开号：US20100240642A1

  公开（公告）日：2010-09-23

  The present invention relates to certain indole derivatives that are modulators of PPARγ, to processes for their preparation, to pharmaceutical compositions containing them and to their use in medicine.

  本发明涉及某些吲哚衍生物，它们是PPARγ的调节剂，涉及它们的制备过程，包含它们的制药组合物以及它们在医学上的用途。
• Kinase inhibitors
  申请人：The University of Manchester

  公开号：US11530193B2

  公开（公告）日：2022-12-20

  The present invention relates to certain 4-(substituted aniline)-2-(substituted piperidin-1-yl)pyrimidine-5-carboxamide compounds which may be useful in the treatment or prevention of a disease or medical condition mediated through signaling of CaMK1 isoforms. For example, such compounds and salts thereof may be useful in the treatment or prevention of a number of different cancers, metabolic diseases including type-2 diabetes, and/or immune-mediated disorders.

  本发明涉及某些 4-(取代的苯胺)-2-(取代的哌啶-1-基)嘧啶-5-甲酰胺化合物，这些化合物可用于治疗或预防通过 CaMK1 同工酶信号传导介导的疾病或病症。例如，此类化合物及其盐类可用于治疗或预防多种不同的癌症、代谢性疾病（包括 2 型糖尿病）和/或免疫介导的疾病。