3-(三氟甲基)苯胺盐酸盐 | 2646-97-1

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 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-(三氟甲基)苯胺盐酸盐
• 英文名称: 3-(trifluoromethyl)-aniline hydrochloride
• 英文别名: m-trifluoromethylaniline hydrochloride；3-aminobenzotrifluoride hydrochloride；3-(trifluoromethyl)benzenamine hydrochloride；3-(Trifluoromethyl)aniline hydrochloride；3-(trifluoromethyl)aniline;hydrochloride
• CAS: 2646-97-1
• 化学式: C₇H₆F₃N*ClH
• 分子量: 197.587
• InChiKey: RGHFRKJSEQEKCV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.71
• 重原子数：
  12
• 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：
  26
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 海关编码：
  2921420090
• 危险性防范说明：
  P261,P264,P271,P280,P302+P352,P304+P340,P305+P351+P338,P312,P321,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H315,H319,H335
• 储存条件：
  室温下，建议在惰性气体氛围中保存。

反应信息

• 作为反应物：
  描述：

  3-(三氟甲基)苯胺盐酸盐 在 盐酸 、 sodium nitrite 作用下， 以 水 为溶剂， 反应 0.42h， 以69%的产率得到3-三氟甲基苯肼
  参考文献：
  名称：

  [EN] SPIROINDOLINE ANTIPARASITIC DERIVATIVES
  [FR] DÉRIVÉS DE SPIROINDOLINE ANTIPARASITAIRES

  摘要：

  公开号：

  WO2015100232A3
• 作为产物：
  描述：

  三氟甲苯 在 tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate 、 N-(Trifluoromethanesulfonyloxy)pyridinium triflate 、 哌啶 、 盐酸 作用下， 以 乙腈 、 乙醚 为溶剂， 反应 15.5h， 生成 3-(三氟甲基)苯胺盐酸盐 、 4-(三氟甲基)苯胺盐酸盐
  参考文献：
  名称：

  芳烃CH氨基化的吡啶基自由基阳离子

  摘要：

  电子转移光催化使人们可以从选定的N-取代的吡啶鎓试剂中获得难以捉摸的N-吡啶基自由基阳离子。所得的（杂）芳烃的C（sp 2）-H功能化为开发有价值的胺化芳基骨架提供了多种中间体。包括第一个光谱学证据的自旋捕获的N-吡啶基自由基加合物的机理研究表明，SET触发了由可见光介导的N-X吡啶鎓试剂的伪介观裂解。

  DOI：

  10.1002/anie.201810261
• 作为试剂：
  描述：

  3-氧代-3-苯基丙酰胺 在 3-(三氟甲基)苯胺盐酸盐 作用下， 以 二苯醚 、 甲苯 为溶剂， 反应 1.0h， 生成 2-苯基-7-三氟甲基-4-喹啉醇
  参考文献：
  名称：

  A Systematic Approach to the Optimization of Substrate-Based Inhibitors of the Hepatitis C Virus NS3 Protease:  Discovery of Potent and Specific Tripeptide Inhibitors

  摘要：

  The inadequate efficacy and tolerability of current therapies for the infectious liver disease caused by the hepatitis C virus have warranted significant efforts in the development of new therapeutics. We have previously reported competitive peptide inhibitors of the NS3 serine protease based on the N-terminal cleavage products of peptide substrates. A detailed study of the interactions of these substrate-based inhibitors with the different subsites of the serine protease active site led to the discovery of novel residues that increased the affinity of the inhibitors. In this paper, we report the combination of the best binding residues in a tetrapeptide series that resulted in extremely potent inhibitors that bind exquisitely well to this enzyme. A substantial increase in potency was obtained with the simultaneous introduction of a 7-methoxy-2-phenyl-4-quinolinoxy moiety at the gamma-position of the P2 proline and a tert-leucine as a P3 residue. The increase in potency allowed for the further truncation and led to the identification of tripeptide inhibitors. Structure activity relationship studies on this inhibitor series led to the identification of carbamate-containing tripeptides that are able to inhibit replication of subgenomic HCV RNA in cell culture with potencies below 1 muM. This inhibitor series has the potential of becoming antiviral agents for the treatment of HCV infections.

  DOI：

  10.1021/jm0494523

文献信息

• Novel pyridazinamine derivatives
  申请人：Janssen Pharmaceutica N.V.

  公开号：US04992433A1

  公开（公告）日：1991-02-12

  Novel pyridazinamine derivatives having antiviral activity, compositions containing these compounds as active ingredient, and a method of destructing viruses or preventing the growth thereof in warm-blooded animals suffering from diseases caused by these viruses. Processes for preparing said compounds and compositions.

  具有抗病毒活性的新型吡啶唑胺衍生物，含有这些化合物的组合物以及用所述化合物破坏或防止病毒生长的方法，用于治疗由这些病毒引起的疾病的温血动物。以及制备所述化合物和组合物的方法。
• An Environmentally Benign, Catalyst‐Free N−C Bond Cleavage/Formation of Primary, Secondary, and Tertiary Unactivated Amides
  作者：Vishal Kumar、Sanjeev Dhawan、Pankaj Sanjay Girase、Parvesh Singh、Rajshekhar Karpoormath

  DOI：10.1002/ejoc.202101114

  日期：2021.11.8

  An unprecedented methodology for the synthesis of a variety of organic amides through the coupling of wide range of unactivated primary, secondary, and tertiary diversified amides, with different amines is reported. The acid-promoted reaction is proposed to proceed through carbonyl activation and is accompanied by broad substrate scope with high tolerance for functional groups.

  报道了一种通过将各种未活化的伯、仲和叔多样化酰胺与不同胺偶联来合成各种有机酰胺的前所未有的方法。酸促进反应被提议通过羰基活化进行，并且伴随着广泛的底物范围和对官能团的高耐受性。
• Flow synthesis of ethyl isocyanoacetate enabling the telescoped synthesis of 1,2,4-triazoles and pyrrolo-[1,2-c]pyrimidines
  作者：Marcus Baumann、Antonio M. Rodriguez Garcia、Ian R. Baxendale

  DOI：10.1039/c5ob00245a

  日期：——

  The efficient flow synthesis of important heterocyclic building blocks based on the 1,2,4-triazole and pyrrolo[1,2-c]pyrimidine scaffold has been achieved.

  基于1,2,4-三唑和吡啶并[1,2-c]嘧啶支架的重要杂环建筑块的高效流动合成已经实现。
• Metal-Free Aryltrifluoromethylation of Activated Alkenes
  作者：Wangqing Kong、Maria Casimiro、Noelia Fuentes、Estíbaliz Merino、Cristina Nevado

  DOI：10.1002/anie.201307377

  日期：2013.12.2

  Metal‐free: The first metal‐free aryltrifluoromethylation of activated alkenes has been developed. With this method, trifluoromethylated isoquinolinediones, spirobicycles, oxindoles, and α‐aryl‐β‐trifluoromethylamides were obtained with high control of the regioselectivity.

  无金属：已开发出第一个无金属的活化烯烃芳基三氟甲基化方法。通过这种方法，可以在区域选择性的高度控制下获得三氟甲基化的异喹啉二酮，螺二环化合物，羟吲哚和α-芳基-β-三氟甲基酰胺。
• v-Triazolines. Part 38.1 New synthesis of 4-aminoquinazolines and 6-aminopurines
  作者：Emanuela Erba、Daniela Sporchia

  DOI：10.1039/a703023a

  日期：——

  condensation of N-(2-cyanophenyl)amidines 5 with arylamines. The amidines 5 were obtained by thermal rearrangement of N-(2-cyanophenyl)-5-morpholino-v-triazolines 4. The synthesis has been applied to the preparation of 2-alkyl-6-arylaminopurines 12.

  通过N-（2-氰基苯基）am5与芳胺的缩合制备2-烷基-4-芳基氨基喹唑啉6 。脒5通过的热重排得到ñ - （2-氰基苯基）-5-吗啉代v -triazolines 4.合成已施加的2-烷基-6- arylaminopurines 12的制备。