2-(3-溴苯)-5-甲基-1,3,4-恶二唑 | 41491-53-6

• 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: 2-(3-溴苯)-5-甲基-1,3,4-恶二唑
• 中文别名: 2-(3-溴苯基)-5-甲基-1,3,4-噁二唑；2-(3- 溴苯基)-5-甲基-1,3,4-噁二唑
• 英文名称: 2-(3-bromophenyl)-5-methyl-1,3,4-oxadiazole
• CAS: 41491-53-6
• 化学式: C₉H₇BrN₂O
• mdl: MFCD08691468
• 分子量: 239.071
• InChiKey: KFORTEWAPHTQIB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  38.9
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2934999090
• 危险性防范说明：
  P264,P302+P352,P304+P340,P305+P351+P338,P332+P313,P337+P313
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(3-Bromophenyl)-5-methyl-1,3,4-oxadiazole
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: 2-(3-Bromophenyl)-5-methyl-1,3,4-oxadiazole
CAS number: 41491-53-6

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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: C9H7BrN2O
Molecular weight: 239.1

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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 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：

  2-(3-溴苯)-5-甲基-1,3,4-恶二唑 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 四(三苯基膦)钯 、 potassium acetate 、 potassium carbonate 作用下， 以 1,4-二氧六环 、 水 为溶剂， 生成 2-(3-(6-chloroimidazo[1,2-b]pyridazin-3-yl)phenyl)-5-methyl-1,3,4-oxadiazole
  参考文献：
  名称：

  [EN] PIM KINASE INHIBITOR
  [FR] INHIBITEUR DE PIM KINASE
  [ZH] PIM激酶抑制剂

  摘要：

  一种具有通式(I)所示结构的化合物、其氘代物、立体异构体或药学上可接受的盐、包含其的药物组合物以及其用途。该化合物具有良好的PIM激酶抑制效果，是一种新型、高活性、低毒性的理想PIM抑制剂，可用于治疗和/或预防急性髓系白血病、骨髓纤维化、慢性淋巴细胞性白血病等血液瘤、胃癌、前列腺癌等实体瘤等疾病。

  公开号：

  WO2022166860A1
• 作为产物：
  描述：

  tert-butyl 2-(3-bromobenzoyl)hydrazinecarboxylate 在 盐酸 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 20.0h， 生成 2-(3-溴苯)-5-甲基-1,3,4-恶二唑
  参考文献：
  名称：

  [EN] BIARYL PYRAZOLES AS NRF2 REGULATORS
  [FR] BIARYL PYRAZOLES UTILISÉS COMME RÉGULATEURS DE NRF2

  摘要：

  本发明涉及双芳基吡唑化合物、它们的制备方法、含有它们的药物组合物及其作为NRF2调节剂的应用。

  公开号：

  WO2017060854A1

文献信息

• [EN] PYRROLOTRIAZINONE DERIVATIVES AS PI3K INHIBITORS<br/>[FR] DÉRIVÉS DE PYRROLOTRIAZINONE EN TANT QU'INHIBITEURS DES PI3K
  申请人：ALMIRALL SA

  公开号：WO2014060432A1

  公开（公告）日：2014-04-24

  New pyrrolotriazinone derivatives having the chemical structure of formula (I), are disclosed; as well as process for their preparation, pharmaceutical compositions comprising them and their use in therapy as inhibitors of Phosphoinositide 3-Kinases (PI3Ks)

  新的吡咯三唑酮衍生物具有化学结构式（I），公开；以及它们的制备方法，包括它们的药物组合物和它们作为磷脂酰肌醇3-激酶（PI3Ks）抑制剂在治疗中的应用。
• Preparation of 3,4-Substituted-5-Aminopyrazoles and 4-Substituted-2-Aminothiazoles
  作者：Stepan Havel、Prashant Khirsariya、Naresh Akavaram、Kamil Paruch、Benoit Carbain

  DOI：10.1021/acs.joc.8b02655

  日期：2018.12.21

  3,4-Substituted-5-aminopyrazoles and 4-substituted-2-aminothiazoles are frequently used intermediates in medicinal chemistry and drug discovery projects. We report an expedient flexible synthesis of 3,4-substituted-5-aminopyrazoles (35 examples), based on palladium-mediated α-arylation of β-ketonitriles with aryl bromides. A library of 4-substituted-2-aminothiazoles (21 examples) was assembled by a

  3,4-取代的5-氨基吡唑和4-取代的2-氨基噻唑是药物化学和药物开发项目中经常使用的中间体。我们报道了基于钯介导的β-酮腈与芳基溴化物的α-芳基化反应的3,4-取代的5-氨基吡唑类化合物的便捷合成（35个例子）。通过使用新制备的，适当保护的4-硼酸-2-氨基噻唑的频哪醇酯和MIDA酯与（杂）芳基卤化物的Suzuki偶联的序列，组装4-取代的2-氨基噻唑的文库（21个实例）。
• 2-Heteroaryl-pyrazolo-[4,3-e]-1,2,4-triazolo-[1,5-c]-pyrimidine adenosine A2a receptor antagonists
  申请人：Neustadt R. Bernard

  公开号：US20070066620A1

  公开（公告）日：2007-03-22

  Compounds having the structural formula I or a pharmaceutically acceptable salt thereof, wherein R is R 1 -isoxazolyl, R 1 -oxadiazolyl, R 1 -dihydrofuranyl, R 1 -pyrazolyl, R 1 -imidazolyl, R 1 -pyrazinyl or R 1 -pyrimidinyl; R 1 is 1, 2 or 3 substituents selected from H, alkyl, alkoxy and halo; Z is optionally substituted-aryl, or optionally substituted-heteroaryl; are disclosed, as well as their use in the treatment of central nervous system diseases, in particular Parkinson's disease and Extra Pyramidal Syndrome, pharmaceutical compositions comprising them, and combinations with other agents.

  具有结构式I或其药用可接受盐的化合物，其中R是R1-异噁唑基、R1-噁唑啉基、R1-二氢呋喃基、R1-吡唑基、R1-咪唑基、R1-吡啶基或R1-嘧啶基；R1是从H、烷基、烷氧基和卤代中选择的1、2或3个取代基；Z是可选择取代的芳基或可选择取代的杂芳基；公开了这些化合物及其在治疗中枢神经系统疾病，特别是帕金森病和额外锥体综合征中的用途，包括它们的药物组合物和与其他药剂的组合。
• [EN] MANNOSE DERIVATIVES FOR TREATING BACTERIAL INFECTIONS<br/>[FR] DÉRIVÉS DE MANNOSE POUR LE TRAITEMENT D'INFECTIONS BACTÉRIENNES
  申请人：VERTEX PHARMA

  公开号：WO2013134415A1

  公开（公告）日：2013-09-12

  The present invention relates to compounds useful for the treatment or prevention of bacteria infections. These compounds have formula I: The invention also provides pharmaceutically acceptable compositions containing the compounds and methods of using the compositions in the treatment of bacteria infections. Finally, the invention provides processes for making compounds of the invention.

  本发明涉及用于治疗或预防细菌感染的化合物。这些化合物的公式为I：。发明还提供了包含这些化合物的药用可接受组合物，以及使用组合物治疗细菌感染的方法。最后，发明提供了制造本发明化合物的方法。
• [EN] SULFAMIDE SODIUM CHANNEL INHIBITORS<br/>[FR] INHIBITEURS SULFAMIDES DES CANAUX DE SODIUM
  申请人：AMGEN INC

  公开号：WO2013134518A1

  公开（公告）日：2013-09-12

  The present invention provides compounds of Formula I, or pharmaceutically acceptable salts thereof, that are inhibitors of voltage-gated sodium channels, in particular Nav 1.7. The compounds are useful for the treatment of diseases treatable by inhibition of sodium channels such as pain disorders. Also provided are pharmaceutical compositions containing compounds of the present invention.

  本发明提供了式I的化合物或其药学上可接受的盐，这些化合物是电压门控钠通道的抑制剂，特别是Nav 1.7。这些化合物对于治疗通过抑制钠通道可治疗的疾病，如疼痛障碍，是有用的。还提供了含有本发明化合物的药物组合物。