5-Fluoro-4-nitro-2-trifluoromethyl-benzoic acid | 1140039-72-0

• 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-Fluoro-4-nitro-2-trifluoromethyl-benzoic acid
• 英文别名: 5-Fluoro-4-nitro-2-(trifluoromethyl)benzoic acid
• CAS: 1140039-72-0
• 化学式: C₈H₃F₄NO₄
• 分子量: 253.11
• InChiKey: NIJGCNDZTDZZTL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  83.1
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  5-Fluoro-4-nitro-2-trifluoromethyl-benzoic acid 在 palladium 10% on activated carbon 、 氢气 、 对甲苯磺酸 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 为溶剂， 100.0 ℃ 、103.42 kPa 条件下， 反应 27.0h， 生成 methyl 4-((9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino)-5-methoxy-2-(trifluoromethyl)benzoate
  参考文献：
  名称：

  [EN] NOVEL PLK1 DEGRADATION INDUCING COMPOUND
  [FR] NOUVEAU COMPOSÉ INDUISANT LA DÉGRADATION DE PLK1

  摘要：

  The present disclosure relates to a novel PLK1 degradation inducing compound, a method for preparing the same, and the use thereof. The compounds of the present disclosure exhibit an effect of inducing PLK1 degradation. Therefore, the compounds of the present disclosure may be effectively utilized for preventing or treating PLK1-related diseases.

  公开号：

  WO2023017446A1
• 作为产物：
  描述：

  5-氟-2-三氟甲基苯甲酸 在 硫酸 、 硝酸 作用下， 生成 5-Fluoro-4-nitro-2-trifluoromethyl-benzoic acid
  参考文献：
  名称：

  [EN] NOVEL PLK1 DEGRADATION INDUCING COMPOUND
  [FR] NOUVEAU COMPOSÉ INDUISANT LA DÉGRADATION DE PLK1

  摘要：

  The present disclosure relates to a novel PLK1 degradation inducing compound, a method for preparing the same, and the use thereof. The compounds of the present disclosure exhibit an effect of inducing PLK1 degradation. Therefore, the compounds of the present disclosure may be effectively utilized for preventing or treating PLK1-related diseases.

  公开号：

  WO2023017446A1

文献信息

• Compounds useful for inhibiting Chk1
  申请人：——

  公开号：US20030069284A1

  公开（公告）日：2003-04-10

  Aryl- and heteroaryl-substituted urea compounds useful in the treatment of diseases and conditions related to DNA damage or lesions in DNA replication are disclosed. Methods of making the compounds, and their use as therapeutic agents, for example, in treating cancer and other diseases characterized by defects in DNA replication, chromosome segregation, or cell division also are disclosed.

  公开了芳基和杂芳基取代脲化合物，用于治疗与DNA损伤或DNA复制中DNA损伤有关的疾病和状况。还公开了制造这些化合物的方法，以及它们作为治疗剂的使用，例如，在治疗由DNA复制、染色体分离或细胞分裂缺陷引起的癌症和其他疾病。
• [EN] ARYL AND HETEROARYL UREA CHK1 INHIBITORS FOR USE AS RADIOSENSITIZERS AND CHAMOSENSITIZERS<br/>[FR] UREE ARYLE ET HETEROARYLE UTILISEE EN TANT QU'INHIBITEUR DE CHK1, A UTILISER EN TANT QUE RADIOSENSIBILISANTS ET CHIMIOSENSIBILISANTS
  申请人：ICOS CORP

  公开号：WO2002070494A1

  公开（公告）日：2002-09-12

  Aryl- and heteroaryl substituted urea compounds useful in the treatment of diseases and conditions related to DNA damage or lesions in DNA replication are disclosed. Methods of making the compounds, and their use as therapeutic agents, for example, in treating cancer and other diseases characterized by defects in DNA replication, chromosome segregation, or cell division also are disclosed. Wherein W' is a six-membered aromatic ring containing at least 2 introgen atoms and optionally substitutedas defined in the claims, Z' is a five- or six membered aromatic or heteraromatic ring as defined in the claims, Y' is O or S.

  本发明涉及芳基和杂芳基取代的脲类化合物，用于治疗与DNA损伤或DNA复制中的损伤有关的疾病和病况。本发明还公开了制备这些化合物的方法以及它们作为治疗剂的用途，例如治疗癌症和其他以DNA复制缺陷、染色体分离或细胞分裂为特征的疾病。其中W'是一个含有至少2个氮原子的六元芳环，也可以是根据权利要求中定义的取代基；Z'是根据权利要求中定义的五元或六元芳香环或杂芳香环；Y'是O或S。
• Compounds useful for inhibiting CHK1
  申请人：Keegan S. Kathleen

  公开号：US20050245525A1

  公开（公告）日：2005-11-03

  Aryl- and heteroaryl-substituted urea compounds useful in the treatment of diseases and conditions related to DNA damage or lesions in DNA replication are disclosed. Methods of making the compounds, and their use as therapeutic agents, for example, in treating cancer and other diseases characterized by defects in DNA replication, chromosome segregation, or cell division also are disclosed.

  本文披露了芳基和杂环芳基取代的脲类化合物，其可用于治疗与DNA损伤或DNA复制中的损伤相关的疾病和病症。本文还披露了制备这些化合物的方法，以及它们作为治疗剂的用途，例如治疗癌症和其他由DNA复制缺陷、染色体分离或细胞分裂引起的疾病。
• COMPOUNDS USEFUL FOR INHIBITING CHK1
  申请人：Keegan Kathleen S.

  公开号：US20100105683A1

  公开（公告）日：2010-04-29

  Aryl- and heteroaryl-substituted urea compounds useful in the treatment of diseases and conditions related to DNA damage or lesions in DNA replication are disclosed. Methods of making the compounds, and their use as therapeutic agents, for example, in treating cancer and other diseases characterized by defects in DNA replication, chromosome segregation, or cell division also are disclosed.

  本发明公开了用于治疗与DNA损伤或DNA复制中的损伤有关的疾病和病症的芳基和杂环基取代脲化合物。本发明还公开了制备该化合物的方法以及它们作为治疗剂的用途，例如，在治疗癌症和其他以DNA复制缺陷、染色体分离或细胞分裂为特征的疾病中。
• Synthesis and QSAR of Herbicidal 3-Pyrazolyl α,α,α-Trifluorotolyl Ethers
  作者：Robert D. Clark

  DOI：10.1021/jf9601978

  日期：1996.1.1

  Pyrazole nitrophenyl ethers (PPEs) were recently identified as a novel class of chemistry exerting herbicidal effects by inhibition of protoporphyrinogen IX oxidase. This area of chemistry has been extended to include herbicidal pyrazolyl fluorotolyl ethers. In these compounds, a trifluoromethyl group substitutes for the 4'-nitro group found in the original herbicides and in ''classical'' nitrodiphenyl ether hebicides. Fluoroanisole pyrazole ethers, in which a trifluoromethoxy group replaces the nitro group of diphenyl ether herbicides, are also described. The shift from 4'-nitro to 4'-trifluoromethyl substitution, which is conservative in terms of electrostatics, produced a novel class of herbicide with substantial pre-emergent activity on narrowleaf weed species. Quantitative structure/activity relationships obtained with respect to substitution on the pyrazole ring and at the 3'-position of the fluorotolyl moiety can be summarized effectively by comparative molecular field analysis. In general, 5-methanesulfonyl fluorotoluidide ethers were found to be most active.