2-甲基-5-三氟甲氧基苯并咪唑 | 114164-97-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 中文名称: 2-甲基-5-三氟甲氧基苯并咪唑
• 英文名称: 2-methyl-5-trifluoromethoxybenzimidazole
• 英文别名: 2-Methyl-5-(trifluoromethoxy)-1H-benzo[d]imidazole；2-methyl-6-(trifluoromethoxy)-1H-benzimidazole
• CAS: 114164-97-5
• 化学式: C₉H₇F₃N₂O
• 分子量: 216.163
• InChiKey: BSROJRWZJKELNS-UHFFFAOYSA-N

物化性质

• 熔点：
  132-133 °C
• 沸点：
  319.1±37.0 °C(Predicted)
• 密度：
  1.424±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  37.9
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2933990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Methyl-5-(trifluoromethoxy)benzoimidazole
Synonyms: 2-Methyl-5-(trifluoromethoxy)-1H-benzo[d]imidazole

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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: 2-Methyl-5-(trifluoromethoxy)benzoimidazole
CAS number: 114164-97-5

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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: C9H7F3N2O
Molecular weight: 216.2

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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：

  对三氟甲基苯胺 、 2-甲基-5-三氟甲氧基苯并咪唑 、 2,6-二氯吡嗪 在 potassium tert-butylate 、 potassium phosphate 、 tris-(dibenzylideneacetone)dipalladium(0) 、 2-二环己基磷-2,4,6-三异丙基联苯 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 、 乙二醇二甲醚 为溶剂， 反应 90.5h， 生成 6-[2-methyl-5-(trifluoromethoxy)-1H-benzimidazol-1-yl]-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine 、 6-[2-methyl-6-(trifluoromethoxy)-1H-benzimidazol-1-yl]-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
  参考文献：
  名称：

  [EN] SUBSTITUTED PYRIDINE AND PYRAZINE BMI-1 INHIBITORS
  [FR] INHIBITEURS DE BMI-1 À BASE DE PYRIDINE ET DE PYRAZINE SUBSTITUÉES

  摘要：

  本文描述了替代吡啶和吡嗪化合物及其形式，这些化合物抑制B-细胞特异性Moloney小鼠白血病病毒整合位点1（Bmi-1）蛋白的功能并降低其水平的方法，以及它们的用途方法，用于抑制Bmi-1的功能并降低Bmi-1的水平，以治疗由Bmi-1介导的癌症。

  公开号：

  WO2015076800A1
• 作为产物：
  描述：

  4-(三氟甲氧基)苯-1,2-二胺 、 乙酸酐 在 盐酸 、 ammonium hydroxide 作用下， 以 水 为溶剂， 反应 7.0h， 以44%的产率得到2-甲基-5-三氟甲氧基苯并咪唑
  参考文献：
  名称：

  Anti-cancer agents based on 6-trifluoromethoxybenzimidazole derivatives and method of making

  摘要：

  本公开涉及具有结构式（1a，1b），立体异构体，互变异构体，混合物，前药，代谢物或其药学上可接受的盐和/或溶剂的新化合物，作为化疗药物用于治疗癌症，特别是雄激素非依赖性前列腺癌。本公开还涉及制备所述化合物的方法，以及包含所述化合物的制药组合物。

  公开号：

  US08242284B1

文献信息

• [EN] USE OF BENZIMIDAZOLE-PROLINE DERIVATIVES<br/>[FR] UTILISATION DE DÉRIVÉS DE BENZIMIDAZOLE-PROLINE
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2015083094A1

  公开（公告）日：2015-06-11

  The present invention relates to compounds of the formula (I), wherein Ar1 and Ar2 are as described in the description and to their use as pharmaceuticals for the treatment of sundown syndrome. The invention also relates to the preparation of such compounds and of pharmaceutically acceptable salts thereof.

  本发明涉及式(I)的化合物，其中Ar1和Ar2如描述中所述，并且它们作为治疗日落综合征的药物的用途，该发明还涉及制备这种化合物及其药用盐的方法。
• 4-(Benzoimidazol-2-yl)-thiazole Compounds and Related Aza Derivatives
  申请人：Actelion Pharmaceuticals Ltd.

  公开号：US20140371204A1

  公开（公告）日：2014-12-18

  The invention relates to compounds of Formula (I) wherein ring A, X, (R 1 ) n , R 2 , R 3 , R 4 , R 4′ , R 5 , n, and p are as described in the description; to pharmaceutically acceptable salts thereof, and to the use of such compounds as medicaments, especially as modulators of the CXCR3 receptor.

  本发明涉及式(I)化合物，其中环A、X、(R1)n、R2、R3、R4、R4′、R5、n和p如描述中所述；涉及药用可接受的盐，以及将此类化合物用作药物，尤其是用作CXCR3受体的调节剂。
• [EN] CASPASE 6 INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS DE CASPASE 6 ET LEURS UTILISATIONS
  申请人：UNIV CALIFORNIA

  公开号：WO2021102361A1

  公开（公告）日：2021-05-27

  Disclosed herein, inter alia, are compounds and methods for inhibiting Caspase 6 and the treatment of diseases, pharmaceutical composition including a compound as described herein and a pharmaceutically acceptable excipient and methods of inhibiting human Caspase 6 protein activity, the method including: contacting the human Caspase 6 protein with a compound as described herein.

  本公开的内容包括抑制Caspase 6和治疗疾病的化合物和方法，包括一种如上所述的化合物和药用可接受的赋形剂的药物组合物，以及抑制人类Caspase 6蛋白活性的方法，该方法包括：将人类Caspase 6蛋白与如上所述的化合物接触。
• [EN] 4-(BENZOIMIDAZOL-2-YL)-THIAZOLE COMPOUNDS AND RELATED AZA DERIVATIVES<br/>[FR] COMPOSÉS DE 4-(BENZOIMIDAZOL-2-YLE)-THIAZOLE ET DÉRIVÉS AZA ASSOCIÉS
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2013114332A1

  公开（公告）日：2013-08-08

  The invention relates to compounds of Formula (I) wherein ring A, X, (R1)n, R2, R3, R4, R4', R5, n, and p are as described in the description; to pharmaceutically acceptable salts thereof, and to the use of such compounds as medicaments, especially as modulators of the CXCR3 receptor.

  本发明涉及式(I)化合物，其中环A、X、(R1)n、R2、R3、R4、R4'、R5、n和p如描述中所述；涉及药用可接受的盐，以及将此类化合物用作药物，尤其是用作CXCR3受体的调节剂。
• [EN] SPIROCYCLIC COMPOUNDS<br/>[FR] COMPOSÉS SPIROCYCLIQUES
  申请人：MERCK SHARP & DOHME

  公开号：WO2012009217A1

  公开（公告）日：2012-01-19

  Described herein are compounds of formula (I) (Formula (I)). The compounds of formula (I) act as DGAT1 inhibitors and can be useful in preventing, treating or acting as a remedial agent for hyperlipidemia, diabetes mellitus and obesity.

  本文描述了式（I）（化学式（I））的化合物。式（I）的化合物作为DGAT1抑制剂，可用于预防、治疗或作为高脂血症、糖尿病和肥胖的疗效剂。