3-氯-2-硝基三氟甲苯 | 386-70-9

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟甲苯系列
• 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-氯-2-硝基三氟甲苯
• 英文名称: 1-chloro-2-nitro-3-(trifluoromethyl)benzene
• 英文别名: 6-chloro-2-trifluoromethylnitrobenzene；3-Chloro-2-nitrobenzotrifluoride
• CAS: 386-70-9
• 化学式: C₇H₃ClF₃NO₂
• 分子量: 225.555
• InChiKey: ZECBOHAXBNGMSP-UHFFFAOYSA-N

物化性质

• 沸点：
  234.4±40.0 °C(Predicted)
• 密度：
  1.537±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT, TOXIC
• 海关编码：
  2904909090
• 危险性防范说明：
  P264,P270,P301+P312,P330
• 危险性描述：
  H302,H315,H320,H335

反应信息

• 作为反应物：
  描述：

  3-氯-2-硝基三氟甲苯 在 盐酸 、 铁粉 作用下， 生成 fluoro-acetic acid-(2-chloro-5-trifluoromethyl-anilide)
  参考文献：
  名称：

  Fukui et al., Nippon Kagaku Zasshi, 1958, vol. 79, p. 889,892

  摘要：

  DOI：
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 硫酸 、 copper(l) chloride 作用下， 生成 3-氯-2-硝基三氟甲苯
  参考文献：
  名称：

  THE PREPARATION OF SOME FLUORO- AND TRIFLUOROMETHYL-PHENOTHIAZINES, AND SOME OBSERVATIONS REGARDING DETERMINATION OF THEIR STRUCTURE BY INFRARED SPECTROSCOPY¹

  摘要：

  DOI：

  10.1021/jo01128a018

文献信息

• [EN] TOLL-LIKE RECEPTOR AGONISTS<br/>[FR] AGONISTES DE RÉCEPTEURS DE TYPE TOLL
  申请人：UNIV KANSAS

  公开号：WO2015023958A1

  公开（公告）日：2015-02-19

  Compounds described herein can be used for therapeutic purposes. The compounds can be TLR agonists, such as TLR7 or TLR8 agonists. The compounds can be included in pharmaceutical compositions and used for therapies were being a TLR agonist is useful. The pharmaceutical compositions can include any ingredients, such as carries, diluents, excipients, fillers or the like that are common in pharmaceutical compositions. The compounds can be those illustrated or described herein as well as derivatives thereof, prodrugs thereof, salts thereof, or stereoisomers thereof, or having any chirality at any chiral center, or tautomer, polymorph, solvate, or combinations thereof. As such, the compounds can be used as adjuvants in vaccines, as well as for other therapeutic purposes described herein.

  本文描述的化合物可用于治疗目的。这些化合物可以是TLR激动剂，例如TLR7或TLR8激动剂。这些化合物可以包含在药物组合物中，并用于需要作为TLR激动剂有用的治疗中。药物组合物可以包括任何成分，如载体、稀释剂、赋形剂、填料或类似的在药物组合物中常见的成分。这些化合物可以是本文所示或描述的化合物，以及其衍生物、前药、盐、立体异构体，或在任何手性中心具有任何手性，或互变异构体、多晶形、溶剂化合物，或其组合。因此，这些化合物可以用作疫苗的佐剂，以及用于本文描述的其他治疗目的。
• [EN] TRANSCRIPTIONAL ENHANCED ASSOCIATE DOMAIN (TEAD) TRANSCRIPTION FACTOR INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS DU FACTEUR DE TRANSCRIPTION À DOMAINE ASSOCIÉ TRANSCRIPTIONNEL AMÉLIORÉ (TEAD) ET LEURS UTILISATIONS
  申请人：DANA FARBER CANCER INST INC

  公开号：WO2020081572A1

  公开（公告）日：2020-04-23

  Provided herein are compounds of Formula (I), and pharmaceutically acceptable salts, solvates, hydrates, polymorphs, co-crystals, tautomers, stereoisomers, isotopically labeled derivatives, prodrugs, compositions, and mixtures thereof. Also provided are methods and kits involving the inventive compounds or compositions for treating and/or preventing diseases (e.g., proliferative diseases (e.g., cancers, such as carcinoma, sarcoma, lung cancer, thyroid cancer, skin cancer, ovarian cancer, colorectal cancer, prostate cancer, pancreatic cancer, esophageal cancer, liver cancer, breast cancer)) in a subject. Provided are methods of inhibiting a TEAD transcription factors (e.g., TEAD1, TEAD2, TEAD3, TEAD4) in a subject.

  本文提供了式（I）的化合物，以及药用盐、溶剂合物、水合物、多晶型、共晶体、互变异构体、立体异构体、同位素标记衍生物、前药、组合物和混合物。还提供了涉及创新化合物或组合物的治疗和/或预防疾病（如增殖性疾病（如癌症，如癌症，肉瘤，肺癌，甲状腺癌，皮肤癌，卵巢癌，结直肠癌，前列腺癌，胰腺癌，食管癌，肝癌，乳腺癌））的方法和试剂盒。提供了在受试者中抑制TEAD转录因子（如TEAD1、TEAD2、TEAD3、TEAD4）的方法。
• Nitro-compound of substituted benzotrifluorides and process of preparing them
  申请人：GEN ANILINE WORKS INC

  公开号：US02086029A1

  公开（公告）日：1937-07-06

  m-Halogen-benzotrifluorides are nitrated to give compounds in which the nitro group is mainly in the ortho-position to the CF3 group. The products may be reduced to the corresponding amino compounds. According to the examples, m-chlorobenzotrifluoride, prepared by Sandmeyer's reaction upon m-aminobenzotrifluoride, is slowly added to a cooled mixture of nitric and sulphuric acids or to cold nitric acid itself; the product mainly comprises 6 - nitro - 3 - chloro - 1 - benzotrifluoride, which may then be reduced with iron and hydrochloric acid to the 6-amino body. A similar nitrated product is obtained when m-fluoro benzotrifluoride, prepared by heating the dry borofluoride of diazotized m-aminobenzotrifluoride, is used as starting material. British Specification 395,227 and French Specification 745,293 are referred to. The Provisional Specification also describes the nitration of m-acylamino-benzotrifluorides and includes an example of the preparation of a mixture of 2-nitro-, 4-nitro- and 6-nitro-3-acetamino-1-benzotrifluorides by adding 3-acetamino-1-benzotrifluoride to nitric acid at -10 DEG C., the products being separated by crystallization and steam distillation from alcohol; saponification of the acetamino compounds yields the corresponding amino bodies. In discussing the constitution of the nitro products, the preparation of 2- and 4-nitro-1-benzotrifluoride, 2- and 4-amino-1-benzotrifluoride, and 6-nitro- and 6-amino-3-chloro-1-benzotrifluoride is referred to.

  对m-卤代苯三氟化物进行硝化，得到的化合物中，硝基主要位于对位于CF3基团。产物可以还原为相应的氨基化合物。根据实例，通过Sandmeyer反应制备的m-氨基苯三氟化物，缓慢加入至冷却的硝酸和硫酸混合物或冷硝酸本身；主要产物包括6-硝基-3-氯-1-苯三氟化物，然后可以用铁和盐酸还原为6-氨基体。当以通过加热干燥的重氮化m-氨基苯三氟化物的硼氟化物制备的m-氟苯三氟化物作为起始物质时，也可以得到类似的硝化产物。参考英国规范395,227和法国规范745,293。临时规范还描述了m-酰胺基苯三氟化物的硝化，并包括通过将3-乙酰氨基-1-苯三氟化物加入到-10摄氏度的硝酸中制备2-硝基、4-硝基和6-硝基-3-乙酰氨基-1-苯三氟化物的混合物的示例，产物通过结晶和蒸馏分离于醇中；乙酰氨基化合物的皂化产生相应的氨基体。在讨论硝基产物的结构时，提到了2-和4-硝基-1-苯三氟化物、2-和4-氨基-1-苯三氟化物以及6-硝基和6-氨基-3-氯-1-苯三氟化物的制备。
• HETEROCYCLIC COMPOUND, APPLICATION THEREOF, AND COMPOSITION CONTAINING SAME
  申请人：Generos Biopharma Ltd.

  公开号：EP3960736A1

  公开（公告）日：2022-03-02

  A heterocyclic compound represented by formula XI, a pharmaceutically acceptable salt, a solvate, or a solvate of a pharmaceutically acceptable salt thereof, use thereof, and a composition containing the same. The compound is novel in structure and has good STAT5 inhibitory activity.

  由式XI表示的杂环化合物，其药用盐、溶剂合物，或其药用盐的溶剂合物，以及其用途和含有该化合物的组合物。该化合物在结构上是新颖的，并具有良好的STAT5抑制活性。
• [EN] BENZIMIDAZOLES AS FATTY ACID SYNTHASE INHIBITORS<br/>[FR] BENZIMIDAZOLES UTILISÉS EN TANT QU'INHIBITEURS DE L'ACIDE GRAS SYNTHASE
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2011056635A1

  公开（公告）日：2011-05-12

  This invention relates to the use of benzimidazole derivatives for the modulation, notably the inhibition of the activity or function of fatty acid synthase (FAS). Suitably, the present invention relates to the use of benzimidazoles in the treatment of cancer.

  本发明涉及使用苯并咪唑衍生物来调节，特别是抑制脂肪酸合成酶（FAS）的活性或功能。适当地，本发明涉及在癌症治疗中使用苯并咪唑。