4-碘-3-三氟甲基吡唑 | 866638-72-4

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 芳基卤化物
• 中文名称: 4-碘-3-三氟甲基吡唑
• 英文名称: 4-iodo-3-(trifluoromethyl)-1H-pyrazole
• 英文别名: 4-iodo-5-(trifluoromethyl)-1H-pyrazole
• CAS: 866638-72-4
• 化学式: C₄H₂F₃IN₂
• 分子量: 261.973
• InChiKey: XRUHSOXIZMYOHX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  28.7
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2933199090
• 包装等级：
  III
• 危险类别：
  6.1
• 危险性防范说明：
  P301+P310
• 危险品运输编号：
  2811
• 危险性描述：
  H301
• 储存条件：
  储存条件：2-8°C，干燥、密封并避免光照。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Iodo-3-trifluoromethyl-1H-pyrazole
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: 4-Iodo-3-trifluoromethyl-1H-pyrazole
CAS number: 866638-72-4

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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.
Storage: Store in closed vessels, refrigerated.

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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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C4H2F3IN2
Molecular weight: 262

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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, hydrogen Iodide.

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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：

  4-碘-3-三氟甲基吡唑 在 N-碘代丁二酰亚胺 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 0.75h， 以85%的产率得到
  参考文献：
  名称：

  简单制备4和5碘代吡唑作为有用的结构单元

  摘要：

  吡唑核最近已成为作物科学和肿瘤学研究领域的复发支架。我们在这里报告了一系列4-和5-碘代吡唑衍生物的制备，例如4-碘-3-三氟甲基吡唑或乙基5-碘-4-羧基-3-三氟甲基吡唑。这项工作为人们提供了许多新的吡唑衍生物的途径，包括16种碘化结构单元中的11种，从而为具有吡唑核的新化学实体提供了途径。

  DOI：

  10.1016/j.tet.2011.09.029
• 作为产物：
  描述：

  3-(三氟甲基)吡唑 在 N-碘代丁二酰亚胺 、 硫酸 作用下， 以 水 为溶剂， 反应 3.17h， 以85%的产率得到4-碘-3-三氟甲基吡唑
  参考文献：
  名称：

  简单制备4和5碘代吡唑作为有用的结构单元

  摘要：

  吡唑核最近已成为作物科学和肿瘤学研究领域的复发支架。我们在这里报告了一系列4-和5-碘代吡唑衍生物的制备，例如4-碘-3-三氟甲基吡唑或乙基5-碘-4-羧基-3-三氟甲基吡唑。这项工作为人们提供了许多新的吡唑衍生物的途径，包括16种碘化结构单元中的11种，从而为具有吡唑核的新化学实体提供了途径。

  DOI：

  10.1016/j.tet.2011.09.029

文献信息

• [EN] ANTIBACTERIAL 8-PHENYLAMINO-3-(PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE DERIVATIVES<br/>[FR] DÉRIVÉS ANTIBACTÉRIENS DE 8-PHÉNYLAMINO-3-(PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2021219578A1

  公开（公告）日：2021-11-04

  The invention provides novel imidazopyrazine derivatives having the general formula (I), wherein X and R3 to R9 are as described herein or pharmaceutically acceptable salts thereof, wherein X and R3 to R9 are as defined herein. Further provided are pharmaceutical compositions including the compounds, processes of manufacturing the compounds and methods of using the compounds as medicaments, in particular methods of using the compounds as antibiotics for the treatment or prevention of bacterial infections and resulting diseases.

  这项发明提供了具有一般式(I)的新型咪唑吡嗪衍生物，其中X和R3至R9如本文所述或其药学上可接受的盐，其中X和R3至R9如本文所定义。还提供了包括这些化合物的药物组合物、制造这些化合物的方法以及将这些化合物用作药物的方法，特别是将这些化合物用作抗生素治疗或预防细菌感染及由此导致的疾病的方法。
• [EN] NOVEL IMIDAZOPYRAZINE DERIVATIVES<br/>[FR] NOUVEAUX DÉRIVÉS D'IMIDAZOPYRAZINE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2021249896A1

  公开（公告）日：2021-12-16

  The invention provides novel imidazopyrazine derivatives having the general formula (I), wherein Rx and R3 to R5 are as described herein (formula (I)) or pharmaceutically acceptable salts thereof. Further provided are pharmaceutical compositions including the compounds, processes of manufacturing the compounds and methods of using the compounds as medicaments, in particular methods of using the compounds as antibiotics for the treatment or prevention of bacterial infections and resulting diseases.

  这项发明提供了具有一般式(I)的新型咪唑吡嗪衍生物，其中Rx和R3至R5如本文所述（式(I)）或其药学上可接受的盐。还提供了包括这些化合物的药物组合物、制造这些化合物的方法以及将这些化合物用作药物的方法，特别是将这些化合物用作抗生素治疗或预防细菌感染及由此导致的疾病的方法。
• [EN] NOVEL IMIDAZOLE-PYRAZOLE DERIVATIVES<br/>[FR] NOUVEAUX DÉRIVÉS D'IMIDAZOLE PYRAZOLE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2020182648A1

  公开（公告）日：2020-09-17

  The invention provides novel imidazole pyrazole derivatives having the general formula (I), and pharmaceutically acceptable salts thereof, wherein X1, RA and R3 to R7 are as described herein: (I) Further provided are pharmaceutical compositions including the compounds, processes of manufacturing the compounds and methods of using the compounds as medicaments, in particular methods of using the compounds as antibiotics for the treatment or prevention of bacterial infections and resulting diseases.

  该发明提供了具有通式（I）的新型咪唑吡唑衍生物，以及其药学上可接受的盐，其中X1，RA和R3至R7如本文所述：（I）。进一步提供了包括这些化合物的药物组合物、制造这些化合物的方法以及将这些化合物用作药物的方法，特别是将这些化合物用作抗生素治疗或预防细菌感染及由此导致的疾病的方法。
• ALK5 INHIBITORS
  申请人：THERAVANCE BIOPHARMA R&D IP, LLC

  公开号：US20200188370A1

  公开（公告）日：2020-06-18

  The present disclosure provides inhibitors of activin receptor-like kinase 5 (ALK5). Also disclosed are methods to modulate the activity of ALK5 and methods of treatment of disorders mediated by ALK5.

  本公开提供抑制活性素受体样激酶5（ALK5）的抑制剂。还公开了调节ALK5活性的方法以及治疗由ALK5介导的疾病的方法。
• [EN] THERAPEUTICALLY ACTIVE COMPOUNDS AND THEIR METHODS OF USE<br/>[FR] COMPOSÉS THÉRAPEUTIQUEMENT ACTIFS ET LEURS MÉTHODES D'UTILISATION
  申请人：AGIOS PHARMACEUTICALS INC

  公开号：WO2015003640A1

  公开（公告）日：2015-01-15

  Provided are compounds useful for treating cancer and methods of treating cancer comprising administering to a subject in need thereof a compound described herein.

  提供了用于治疗癌症的化合物以及治疗癌症的方法，包括向需要的受试者施用本文描述的化合物。