4-溴-1-(2-氟苯基)-1H-吡唑 | 957062-81-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 4-溴-1-(2-氟苯基)-1H-吡唑
• 中文别名: 4-溴-1-(2-氟苯基)吡唑
• 英文名称: 4-bromo-1-(2-fluorophenyl)-1H-pyrazole
• 英文别名: 4-bromo-1-(2-fluorophenyl)pyrazole
• CAS: 957062-81-6
• 化学式: C₉H₆BrFN₂
• 分子量: 241.062
• InChiKey: OHWIDXFFPCMKLX-UHFFFAOYSA-N

物化性质

• 沸点：
  297.8±20.0 °C(Predicted)
• 密度：
  1.59±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  17.8
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2933199090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Bromo-1-(2-fluorophenyl)-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-Bromo-1-(2-fluorophenyl)-1H-pyrazole
CAS number: 957062-81-6

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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: C9H6BrFN2
Molecular weight: 241.1

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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, hydrogen bromide.

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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-溴-1-(2-氟苯基)-1H-吡唑 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 potassium acetate 、 caesium carbonate 作用下， 以 1,4-二氧六环 为溶剂， 生成 3-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine
  参考文献：
  名称：

  Imidazopyridazines as potent inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1): Preparation and evaluation of pyrazole linked analogues

  摘要：

  The structural diversity and SAR in a series of imidazopyridazine inhibitors of Plasmodium falciparum calcium dependent protein kinase 1 (PfCDPK1) has been explored and extended. The opportunity to further improve key ADME parameters by means of lowering log D was identified, and this was achieved by replacement of a six-membered (hetero)aromatic linker with a pyrazole. A short SAR study has delivered key examples with useful in vitro activity and ADME profiles, good selectivity against a human kinase panel and improved levels of lipophilic ligand efficiency. These new analogues thus provide a credible additional route to further development of the series. (C) 2013 The Authors. Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.08.010
• 作为产物：
  描述：

  2-氟碘苯 在 copper(l) iodide 、 溴 、 potassium carbonate 、 溶剂黄146 、 L-脯氨酸 作用下， 以 二甲基亚砜 为溶剂， 反应 64.0h， 生成 4-溴-1-(2-氟苯基)-1H-吡唑
  参考文献：
  名称：

  PYRAZOLYL COMPOUNDS AND METHODS OF USE THEREOF

  摘要：

  提供具有化疗药物活性的化合物。这些化合物具有以下结构（I）：或其药用可接受盐、立体异构体、同位素形式或前药，其中R1a、R1b、R1c、R1d、L和在此定义。还提供了与制备和使用这些化合物相关的方法，包括含有这些化合物的药物组合物以及治疗癌症（例如血液系统癌症）的方法。

  公开号：

  US20200131154A1

文献信息

• リードスルー誘導剤およびその医薬用途
  申请人：京都薬品工業株式会社

  公开号：JP2020100564A

  公开（公告）日：2020-07-02

  【課題】新規なリードスルー誘導剤を提供する。【解決手段】本発明は、一般式（Ｉ）：［式中の各記号は、明細書に記載のとおりである。］で表される化合物またはその医薬上許容される塩、該化合物を有効成分として含有する医薬組成物に関する。本発明によれば、上記化合物がリードスルー活性を有しているため、筋ジストロフィー、デュシェンヌ型筋ジストロフィー、嚢胞性線維症、ムコ多糖症、セロイドリポフスチン症、ニーマンピック病等のナンセンス変異型遺伝子疾患の予防または治療剤として有用な医薬を提供することができる。【選択図】なし

  提供新型的的导入物质。本发明涉及一种包含化合物或其医药上可接受的盐的药物组合物，其由通式（I）表示：［式中的每个符号如说明书所述。］根据本发明，由于上述化合物具有导入活性，因此可以提供用于预防或治疗肌肉萎缩症、杜欧肌萎缩症、囊性纤维症、黏多糖症、瑟罗依-利波斯汀症、尼曼-匹克病等无义突变型遗传疾病的有用药物。【选择图】无
• PYRAZOLYL COMPOUNDS AND METHODS OF USE THEREOF
  申请人：Arrien Pharmaceuticals LLC

  公开号：US20200131154A1

  公开（公告）日：2020-04-30

  Compounds having activity as chemotherapeutic agents are provided. The compounds have the following structure (I): or a pharmaceutically acceptable salt, stereoisomer, isotopic form or prodrug thereof, wherein R 1a , R 1b , R 1c , R 1d , L, and are as defined herein. Methods associated with preparation and use of such compounds, pharmaceutical compositions comprising such compounds and methods for treating cancer (e.g., hematological cancers) are also provided.

  提供具有化疗药物活性的化合物。这些化合物具有以下结构（I）：或其药用可接受盐、立体异构体、同位素形式或前药，其中R1a、R1b、R1c、R1d、L和在此定义。还提供了与制备和使用这些化合物相关的方法，包括含有这些化合物的药物组合物以及治疗癌症（例如血液系统癌症）的方法。
• Compositions and Methods for Inhibition of TBL-1 Binding to Disease-Associated Molecules
  申请人：Vankayalapati Hariprasad M.

  公开号：US20130123281A1

  公开（公告）日：2013-05-16

  Compositions and methods which modulate diseases and disorders related to transducin β-like protein 1 (TBL1) activity, including but not limited to cancer, inflammation, and bone related diseases.

  调节与转导蛋白1（TBL1）活性相关的疾病和紊乱的组合物和方法，包括但不限于癌症、炎症和与骨骼相关的疾病。
• Substituted pyrimidines for inhibiting embryonic leucine zipper kinase activity
  申请人：Arrien Pharmaceuticals LLC

  公开号：US11053221B2

  公开（公告）日：2021-07-06

  Compounds having activity as chemotherapeutic agents are provided. The compounds have the following structure (I): or a pharmaceutically acceptable salt, stereoisomer, isotopic form or prodrug thereof, wherein R1a, R1b, R1c, R1d, L, and are as defined herein. Methods associated with preparation and use of such compounds, pharmaceutical compositions comprising such compounds and methods for treating cancer (e.g., hematological cancers) are also provided.

  本研究提供了具有化疗活性的化合物。这些化合物具有以下结构 (I)： 或其药学上可接受的盐、立体异构体、同位素形式或原药，其中 R1a、R1b、R1c、R1d、L、 并如本文所定义。本文还提供了与制备和使用此类化合物相关的方法、包含此类化合物的药物组合物以及治疗癌症（如血液肿瘤）的方法。
• [EN] COMPOSITIONS AND METHODS FOR INHIBITION OF TBL-1 BINDING TO DISEASE-ASSOCIATED MOLECULES<br/>[FR] COMPOSITIONS ET PROCÉDÉS POUR L'INHIBITION DE LA LIAISON DE LA TBL-1 À DES MOLÉCULES ASSOCIÉES À UNE MALADIE
  申请人：BETA CAT PHARMACEUTICALS LLC

  公开号：WO2013071232A1

  公开（公告）日：2013-05-16

  Compositions and methods which modulate diseases and disorders related to transducin β-like protein 1 (TBL1) activity, including but not limited to cancer, inflammation, and bone related diseases.