5-(4-溴苯基)-3-甲基-1,2,4-噁二唑 | 71566-07-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 5-(4-溴苯基)-3-甲基-1,2,4-噁二唑
• 中文别名: 5-(4-溴苯基)-3-甲基-1,2,4-恶二唑
• 英文名称: 5-(4-bromophenyl)-3-methyl-1,2,4-oxadiazole
• 英文别名: 5-(4-bromo-phenyl)-3-methyl-[1,2,4]oxadiazole
• CAS: 71566-07-9
• 化学式: C₉H₇BrN₂O
• mdl: MFCD03069782
• 分子量: 239.071
• InChiKey: AVXXUFMZRHQRTK-UHFFFAOYSA-N

物化性质

• 熔点：
  97 °C
• 沸点：
  327.9±44.0 °C(Predicted)
• 密度：
  1.528±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于氯仿（少许）、DMSO（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 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

• 海关编码：
  2934999090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-(4-Bromophenyl)-3-methyl-1,2,4-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: 5-(4-Bromophenyl)-3-methyl-1,2,4-oxadiazole
CAS number: 71566-07-9

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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, refrigerated.
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：

  5-(4-溴苯基)-3-甲基-1,2,4-噁二唑 在 盐酸 、 bis-triphenylphosphine-palladium(II) chloride 、 caesium carbonate 作用下， 以 1,4-二氧六环 为溶剂， 生成 3-methyl-5-(4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl)-1,2,4-oxadiazole hydrochloride
  参考文献：
  名称：

  [EN] SPIROCYCLIC COMPOUNDS
  [FR] COMPOSÉS SPIROCYCLIQUES

  摘要：

  本文披露了螺环化合物，以及使用本文描述的一种或多种化合物的药物组合物和改善和/或治疗本文描述的癌症的方法。

  公开号：

  WO2016161160A1
• 作为产物：
  描述：

  N'-(4-bromo-benzoyl)-N,N-dimethyl-acetamidine 在 sodium hydroxide 、 盐酸羟胺 、 溶剂黄146 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 3.5h， 生成 5-(4-溴苯基)-3-甲基-1,2,4-噁二唑
  参考文献：
  名称：

  [EN] METHYLENE DIPIPERIDINE DERIVATIVES
  [FR] DERIVES DE METHYLENEDIPIPERIDINE

  摘要：

  本发明涉及具有药理活性的新型亚甲基二哌啶衍生物，其制备方法，含有它们的组合物以及它们在治疗神经和精神疾病中的用途。

  公开号：

  WO2006029906A1

文献信息

• Structure-Based Optimization of Pyridoxal 5′-Phosphate-Dependent Transaminase Enzyme (BioA) Inhibitors that Target Biotin Biosynthesis in <i>Mycobacterium tuberculosis</i>
  作者：Feng Liu、Surendra Dawadi、Kimberly M. Maize、Ran Dai、Sae Woong Park、Dirk Schnappinger、Barry C. Finzel、Courtney C. Aldrich

  DOI：10.1021/acs.jmedchem.7b00189

  日期：2017.7.13

  relationships (SAR) through the design, synthesis, and biological evaluation of a systematic series of analogues of the original hit using a structure-based drug design strategy, which was enabled by cocrystallization of several analogues with BioA. To confirm target engagement and discern analogues with off-target activity, each compound was evaluated against wild-type (WT) Mtb in biotin-free and -containing

  吡咯醛5'-磷酸（PLP）依赖性转氨酶BioA催化结核分枝杆菌（Mtb）中生物素生物合成的第二步，并且是细菌存活和体内持久性所必需的酶。含有N-芳基，N的有前途的BioA抑制剂6以前已通过基于靶标的全细胞筛选确定了'-苯甲酰基哌嗪支架。在这里，我们使用基于结构的药物设计策略，通过设计，合成和生物学评估原始命中的系统类似物系列，探索结构与活性之间的关系（SAR），该策略是通过将几种类似物与BioA共结晶而实现的。为了确认靶标参与并辨别具有脱靶活性的类似物，评估了每种化合物在无生物素和含培养基的培养基中以及在表达过少和过表达的BioA Mtb菌株中对野生型（WT）Mtb的能力。构象受限的导数36成为最强的K D类似物为76nm针对的bioA和1.7μM（0.6微克/毫升）对的最小抑制浓度的Mtb在无生物素培养基。
• [EN] PYRROLIDINE DERIVATIVES AS HISTAMINE RECEPTORS LIGANDS<br/>[FR] LIGANDS DE RECEPTEURS HISTAMINIQUES A BASE DE DERIVES PYRROLIDINIQUES
  申请人：GLAXO GROUP LTD

  公开号：WO2006040192A1

  公开（公告）日：2006-04-20

  The present invention relates to pyrrolidine derivatives of formula (I) having pharmacological activity, processes for their preparation, to compositions containing them and to their use in the treatment of neurological and psychiatric disorders.

  本发明涉及具有药理活性的吡咯烷衍生物公式(I)，它们的制备方法，含有它们的组合物及其在治疗神经和精神障碍中的用途。
• [EN] PIPERAZINE DERIVATIVES AND THEIR USE FOR THE TREATMENT OF NEUROLOGICAL AND PSYCHIATRIC DISEASES<br/>[FR] DERIVES DE PIPERAZINE ET LEUR UTILISATION DANS LE TRAITEMENT DE MALADIES NEUROLOGIQUES ET PSYCHIATRIQUES
  申请人：GLAXO GROUP LTD

  公开号：WO2004101546A1

  公开（公告）日：2004-11-25

  The present invention relates to novel piperidine carbonyl piperazine derivatives having pharmacological activity, processes for their preparation, to compositions containing them and to their use in the treatment of neurological and psychiatric disorders.

  本发明涉及具有药理活性的新型哌啶羰基哌嗪衍生物，其制备方法，含有它们的组合物，以及它们在治疗神经和精神疾病中的用途。
• INDANYLOXYPHENYLCYCLOPROPANECARBOXYLIC ACIDS
  申请人：Boehringer Ingelheim International GmbH

  公开号：US20150148347A1

  公开（公告）日：2015-05-28

  A compound of formula I, wherein the groups R 1 , R 2 , R 3 , X, m, and n are defined as in claim 1 , which have valuable pharmacological properties, in particular bind to the GPR40 receptor and modulate its activity. The compounds are suitable for treatment and prevention of diseases which can be influenced by this receptor, such as metabolic diseases, in particular diabetes type 2. Furthermore, the invention relates to novel intermediates, useful for the synthesis of compounds of formula I.

  一种具有公式I的化合物， 其中基团R 1 ，R 2 ，R 3 ，X，m和n的定义如权利要求书中所述， 具有有价值的药理特性，特别是结合到GPR40受体并调节其活性。这些化合物适用于治疗和预防受该受体影响的疾病，如代谢性疾病，特别是2型糖尿病。此外，本发明涉及用于合成公式I化合物的新中间体。
• [EN] SUBSTITUTED PIPERIDINES AS HISTAMINE H3 RECEPTOR LIGANDS<br/>[FR] PIPERIDINES SUBSTITUEES UTILISEES EN TANT QUE LIGANDS DU RECEPTEUR H3 DE L'HISTAMINE
  申请人：GLAXO GROUP LTD

  公开号：WO2005014571A1

  公开（公告）日：2005-02-17

  The present invention relates to novel piperidine ether derivatives having affinity for the histamine H3 receptor, processes for their preparation, to compositions containing them and to their use in the treatment of neurological and psychiatric disorders.

  本发明涉及具有亲和力的新型哌啶醚衍生物，其对组胺H3受体具有亲和力，其制备方法，含有它们的组合物以及它们在治疗神经和精神疾病中的用途。