3-硝基-4-三氟甲氧基苯胺 | 2822-50-6

• 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-硝基-4-三氟甲氧基苯胺
• 英文名称: 3-nitro-4-(trifluoromethoxy)aniline
• CAS: 2822-50-6
• 化学式: C₇H₅F₃N₂O₃
• mdl: MFCD03840207
• 分子量: 222.124
• InChiKey: QXIKEFNBFUHDHK-UHFFFAOYSA-N

物化性质

• 熔点：
  90-92 °C
• 沸点：
  300℃/760mm
• 密度：
  1.543
• 闪点：
  >110°(230°F)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  81.1
• 氢给体数：
  1
• 氢受体数：
  7

安全信息

• 危险等级：
  IRRITANT-HARMFUL
• 危险品标志：
  Xi
• 海关编码：
  2922299090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  应存于室温、避光、干燥且密封的环境中。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Nitro-4-(trifluoromethoxy)aniline
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 3-Nitro-4-(trifluoromethoxy)aniline
CAS number: 2822-50-6

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C7H5F3N2O3
Molecular weight: 222.1

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen fluoride.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-硝基-4-三氟甲氧基苯胺 在 盐酸 、 甲酸 、 titanium(III) chloride 、 1-氯-N,N,2-三甲基丙烯胺 、 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 9.0h， 生成 N-[5-(7-bromo-4-oxoquinazolin-3(4H)-yl)-2-(trifluoromethoxy)phenyl]-1-(4-methylpiperazin-1-yl)cyclopropanecarboxamide
  参考文献：
  名称：

  [EN] SUBSTITUTED 3-PHENYLQUINAZOLIN-4(3H)-ONES AND USES THEREOF
  [FR] 3-PHÉNYLQUINAZOLIN-4(3H)-ONES SUBSTITUÉS ET LEURS UTILISATIONS

  摘要：

  本发明涵盖了通式(I)所述和定义的取代3-苯基喹唑啉-4(3H)-酮化合物，制备该化合物的方法，用于制备该化合物的中间体化合物，包含该化合物的药物组合物和药物组合物的使用，用于制造用于治疗或预防疾病的药物组合物，特别是用于治疗和/或预防呼吸道和肺部的各种炎症性和纤维化性疾病以及肺癌，作为唯一活性成分或与其他活性成分组合使用。

  公开号：

  WO2019063708A1
• 作为产物：
  描述：

  对三氟甲氧基苯胺 在 硫酸 、 硝酸 、 Ammonium hydroxide 作用下， 以 水 为溶剂， 反应 3.0h， 生成 3-硝基-4-三氟甲氧基苯胺
  参考文献：
  名称：

  Amino cyclic urea derivatives, preparation thereof and pharmaceutical use thereof as kinase inhibitors

  摘要：

  该发明涉及以下式（I）的新产品： 其中p = 0、1和2； A = 芳基、杂芳基、碳环或杂环； X = 单键、-N(R6)-、-O-、-C(O)-、-S(O)n-、-N(R6)-C(O)-、-N(R6)-C(O)-N(R6')-、-N(R6)-C(S)-N(R6')-、-N(R6)-C(O)O-、-N(R6)-SO2-、-N(R6)-SO2-N(R6')-、-C(O)-N(R6)-、-SO2-NR6-、-C(O)O-； L1 = 烷基、烯烃基、炔烃基、环烷基、苯基、杂芳基； R1 = 氢、烷基、烯基、炔基或环烷基、芳基、杂芳基、芳基烷基、杂芳基烷基；-SO2R9、-C(O)R9；-C(O)OR9、-C(O)NR10R11、-C(S)NR10R11、-SO2NR10R11； R2 = 氢、烷基、烯基、炔基、环烷基，或R1和R2中的任一者与N结合，或NR1R2与L1结合，可能形成含有O、N、S的饱和或不饱和杂环； R3 = 氢；卤素；烷基、烯基、炔基、环烷基、烷氧基、烷二氧基、杂环、芳基和杂芳基，均可选择性取代；S(O)n-烷基；氨基、烷基氨基、二烷基氨基，其中二烷基氨基可选择性与N形成环，均可选择性取代； R4、R4'和R4''= 氢、卤素、烷基、烯基、炔基、环烷基、芳基、杂芳基、氧代基；其中R4、R4'和R4''中的两个可能与C形成可能含有O、N或S的环； L2 = 单键、烷基、烯基、炔基、环烷基、-O-、-NR17-、-C(O)-、SO2； Y = 可能含有O、N或S的N-杂环； R5 = 氢、卤素、烷基、烯基、炔基、环烷基、芳基、芳基烷基、杂芳基、杂芳基烷基；所有这些基团均可选择性取代，这些产品以所有同分异构体形式和盐形式存在，作为药用产品。

  公开号：

  EP1621536A1

文献信息

• Novel cyclic urea derivatives, preparation thereof and pharmaceutical use thereof as kinase inhibitors
  申请人：AVENTIS PHARMA S.A.

  公开号：US20040248884A1

  公开（公告）日：2004-12-09

  The present invention relates to a cyclic urea compound of formula I: 1 as defined herein. The invention is also directed to the process for its preparation, pharmaceutical composition comprising it and its pharmaceutical use, as an inhibitor on a protein kinase. Thus, it is useful for preventing or treating a physiological disorder capable of being modulated by inhibiting the activity of a protein kinase, such as a solid tumor.

  本发明涉及一种如下式的环脲化合物： 1 如本文所定义。该发明还涉及其制备方法，包括它的药物组合物以及其作为蛋白激酶抑制剂的药用，因此，它对于预防或治疗能够通过抑制蛋白激酶活性而调节的生理紊乱是有用的，比如固体肿瘤。
• Novel Cyclic Urea Derivatives, Preparation Thereof and Pharmaceutical Use Thereof as Kinase Inhibitors
  申请人：HALLEY Frank

  公开号：US20090082379A1

  公开（公告）日：2009-03-26

  Compounds of formula (I): wherein Ra, Rb, R, X 1 and X 2 are as defined in the disclosure, pharmaceutical compositions comprising said compounds, processes for making and methods of using the same are provided.

  式(I)的化合物： 其中Ra、Rb、R、X1和X2如所定义，提供了包括所述化合物的药物组合物、制备过程和使用方法。
• 6-Amino[1,2,5]oxadiazolo[3,4-<i>b</i>]pyrazin-5-ol Derivatives as Efficacious Mitochondrial Uncouplers in STAM Mouse Model of Nonalcoholic Steatohepatitis
  作者：Joseph M. Salamoun、Christopher J. Garcia、Stefan R. Hargett、Jacob H. Murray、Sing-Young Chen、Martina Beretta、Stephanie J. Alexopoulos、Divya P. Shah、Ellen M. Olzomer、Simon P. Tucker、Kyle L. Hoehn、Webster L. Santos

  DOI：10.1021/acs.jmedchem.0c00542

  日期：2020.6.11

  mitochondrial uncouplers have recently garnered great interest for their potential in treating nonalcoholic steatohepatitis (NASH). In this study, we report the structure–activity relationship profiling of a 6-amino[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol core, which utilizes the hydroxy moiety as the proton transporter across the mitochondrial inner membrane. We demonstrate that a wide array of substituents is tolerated

  小分子线粒体解偶联剂最近因其在治疗非酒精性脂肪性肝炎（NASH）方面的潜力而引起了人们的极大兴趣。在这项研究中，我们报告了 6-氨基[1,2,5]恶二唑并[3,4- b ]pyrazin-5-ol 核心的结构-活性关系分析，该核心利用羟基部分作为跨膜的质子转运蛋白。线粒体内膜。我们证明，这种新型支架可以耐受多种取代基，该支架可以通过耗氧率的变化作为读数来增加体外细胞代谢率。特别是，化合物SHS4121705 ( 12i ) 在 L6 成肌细胞中表现出 4.3 μM 的 EC 50 ，并且在小鼠中表现出优异的口服生物利用度和肝脏暴露。在 NASH 的 STAM 小鼠模型中，给予 25 mg kg –1天–1的12i降低了肝脏甘油三酯水平，并改善了肝脏标志物，如丙氨酸氨基转移酶、NAFLD 活动评分和纤维化。重要的是，没有观察到体温或食物摄入量的变化。作为 NASH 的潜在治疗方法，线粒体解偶联剂显示出未来发展的前景。
• [EN] IMIDAZOPYRIDAZINECARBONITRILES USEFUL AS KINASE INHIBITORS<br/>[FR] IMIDAZOPYRIDAZINECARBONITRILES POUVANT ÊTRE EMPLOYÉS EN TANT QU'INHIBITEURS DE KINASE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2010042699A1

  公开（公告）日：2010-04-15

  The invention provides compounds of Formula (I) and pharmaceutically acceptable salts thereof. The Formula (I) imidazopyridazines inhibit protein kinase activity thereby making them useful as anticancer agents.

  该发明提供了式（I）的化合物及其药用可接受的盐。式（I）的咪唑吡啶嗪抑制蛋白激酶活性，因此使它们作为抗癌药物有用。
• [DE] CARBONYLAMINO-SUBSTITUIERTE ACYL-PHENYL-HARNSTOFFDERIVATE, VERFAHREN ZU DEREN HERSTELLUNG UND DEREN VERWENDUNG<br/>[EN] CARBONYL-AMINO SUBSTITUTED ACYL PHENYL UREA DERIVATIVES, METHOD FOR THE PRODUCTION AND USE THEREOF<br/>[FR] DERIVES D'ACYLPHENYLUREE SUBSTITUES PAR CARBONYLAMINO, PROCEDE DE PRODUCTION ET UTILISATION DE CES COMPOSES
  申请人：AVENTIS PHARMA GMBH

  公开号：WO2004065356A1

  公开（公告）日：2004-08-05

  Die Erfindung betrifft Verbidungen der Formel (I), worin die Reste die angegebenen Bedeutungen haben, sowie deren physiologisch verträgliche Salze. Die Verbindungen eignen sich z.B. als Medikamenten zur Prävention und Behandlung von Diabetes Typ 2.

  这项发明涉及公式（I）的化合物，其中残基具有所述的含义，以及其生理相容盐。这些化合物可用作预防和治疗2型糖尿病的药物。