5-(3-溴苯基)-3-甲基-1,2,4-恶二唑 | 160377-58-2

• 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-(3-溴苯基)-3-甲基-1,2,4-恶二唑
• 英文名称: 5-(3-bromophenyl)-3-methyl-1,2,4-oxadiazole
• CAS: 160377-58-2
• 化学式: C₉H₇BrN₂O
• mdl: MFCD08435902
• 分子量: 239.071
• InChiKey: CAJCGTZYHFBZAW-UHFFFAOYSA-N

物化性质

• 熔点：
  95 °C

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-(3-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-(3-Bromophenyl)-3-methyl-1,2,4-oxadiazole
CAS number: 160377-58-2

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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: 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：

  6-methyl-3-nitro-2-(4-prop-2-ynylidenepiperidin-1-yl)pyridine 、 4-(3-trimethylsilylprop-2-ynylidene)piperidine 、 5-(3-溴苯基)-3-甲基-1,2,4-恶二唑 、 tetra-n-butylammoniumfluoride trihydrate 在 乙酸乙酯 、 title product 作用下， 生成 6-methyl-[4-{3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]prop-2-ynylidene}piperidin-1-yl]-3-nitropyridine
  参考文献：
  名称：

  NOVEL HETEROCYCLIC DERIVATIVES AS M-GLU5 ANTAGONISTS

  摘要：

  本发明涉及新型杂环化合物，具有选择性亲和力，可与代谢型受体mGlu5亚型结合，以及这种化合物的药物组合物，并且在治疗下尿路障碍，如下尿路神经肌肉功能障碍，以及治疗偏头痛和胃食管反流病（GERD）方面使用这些化合物和组合物。

  公开号：

  US20090042841A1
• 作为产物：
  描述：

  乙酰氧肟酸 、 间溴苯甲酸 在 1-丙基磷酸酐 、 三乙胺 作用下， 以 乙酸乙酯 为溶剂， 反应 3.0h， 生成 5-(3-溴苯基)-3-甲基-1,2,4-恶二唑
  参考文献：
  名称：

  [EN] TRICYCLIC SUBSTITUTED THIADIAZINE DIOXIDE COMPOUNDS AS BACE INHIBITORS, COMPOSITIONS, AND THEIR USE
  [FR] COMPOSÉS DE DIOXYDE DE THIADIAZINE SUBSTITUÉE TRICYCLIQUE UTILISÉS EN TANT QU'INHIBITEURS DE BACE, COMPOSITIONS ET LEUR UTILISATION

  摘要：

  在其多种实施方式中，本发明提供了某些咪唑啉二氧化物化合物，包括化合物式（I）：（I）及其互变异构体和立体异构体，以及所述化合物的药用可接受盐，所述互变异构体和所述立体异构体，其中三环取代基的中间环（以下简称为“环B”）是一个可选择取代的6元环，以及在公式中所示的其余各变量均如本文所定义。该发明的新化合物可用作β-淀粉样蛋白前体蛋白酶（BACE）抑制剂和/或用于治疗和预防与之相关的各种病理学。还披露了包括一种或多种这样的化合物（单独和与一种或多种其他活性剂结合）的药物组合物，以及其制备和使用的方法，包括治疗阿尔茨海默病。

  公开号：

  WO2014062553A1

文献信息

• [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] NOVEL SPIROHETEROCYCLIC COMPOUNDS AS MGLU5 ANTAGONISTS<br/>[FR] NOUVEAUX COMPOSÉS SPIROHÉTÉROCYCLIQUES EN TANT QU'ANTAGONISTES DE MGLU5
  申请人：RECORDATI IRELAND LTD

  公开号：WO2012004400A1

  公开（公告）日：2012-01-12

  The invention provides compounds having the general formula (I) wherein X is O or S; R1 is C, N, O or S; R1a is CH, CH2, N or NH; R2 is a bond, CH or CH2; m is 1, 2 or 3; n is 1 or 2; when n is 2 or m is 2 or 3, the ring containing R1 may be fused with a benzene ring; each --- represents a single or double bond provided that one double bond extends from the carbon atom to which R3-C≡C- is bonded and that no ring carbon atom bears two double bonds; and R3, R4 and R5 represent a wide range of substituents. These compounds are selective for the metabotropic mGlu5 receptor. They, their solvates, hydrates, enantiomers, diastereomers, N-oxides and pharmaceutically acceptable salts, and pharmaceutical compositions containing them, can be used to treat diseases or disorders of the lower urinary tract, especially neuromuscular dysfunctions of the lower urinary tract. They may also be useful for the treatment of migraine; for the treatment of gastroesophageal reflux disease (GERD); for the treatment of anxiety disorder; for the treatment of abuse, substance dependence and substance withdrawal disorder; for the treatment of neuropathic pain disorder; and for the treatment of fragile X syndrome disorders.

  该发明提供了具有一般式（I）的化合物，其中X为O或S；R1为C、N、O或S；R1a为CH、CH2、N或NH；R2为键、CH或CH2；m为1、2或3；n为1或2；当n为2或m为2或3时，含有R1的环可能与苯环融合；每个---代表单键或双键，其中一个双键延伸自R3-C≡C-键合的碳原子，且没有环碳原子带有两个双键；R3、R4和R5代表各种取代基。这些化合物对代谢型mGlu5受体具有选择性。它们及其溶剂合物、水合物、对映体、非对映体异构体、N-氧化物和药学上可接受的盐，以及含有它们的药物组合物，可用于治疗下尿路的疾病或紊乱，特别是下尿路的神经肌肉功能紊乱。它们也可能对治疗偏头痛；治疗胃食管反流病（GERD）；治疗焦虑症；治疗滥用、物质依赖和物质戒断紊乱；治疗神经病性疼痛紊乱；以及治疗脆性X综合症紊乱有用。
• [EN] 5-SUBSTITUTED IMINOTHIAZINES AND THEIR MONO-AND DIOXIDES AS BACE INHIBITORS,COMPOSITIONS,AND THEIR USE<br/>[FR] IMINOTHIAZINES 5-SUBSTITUÉES ET LEUR MONOXYDES ET DIOXYDES COMME INHIBITEURS DE BACE, LEURS COMPOSITIONS ET LEUR UTILISATION
  申请人：SCHERING CORP

  公开号：WO2012139425A1

  公开（公告）日：2012-10-18

  The present invention discloses certain iminothiazine compounds and mono- and dioxides thereof, including compounds Formula (I): and tautomers and stereoisomers thereof, and pharmaceutically acceptable salts of said compounds, said tautomers and said stereoismers, wherein each of variables shown in the formula are as defined herein. The compounds of the invention may be useful as BACE inhibitors and/or for the treatment and prevention of various pathologies related thereto. Pharmaceutical compositions comprising one or more such compounds (alone and in combination with one or more other active agents), and methods for their preparation and uses, including Alzheimer's disease, are also disclosed.

  本发明揭示了某些咪唑啉化合物及其单体和二氧化物，包括化合物Formula (I)：及其互变异构体和立体异构体，以及所述化合物、所述互变异构体和所述立体异构体的药用盐，其中公式中显示的各变量如本文所定义。本发明的化合物可能作为BACE抑制剂，用于治疗和预防与之相关的各种病理。还公开了包括一种或多种这样的化合物（单独和与一种或多种其他活性剂组合）的药物组合物，以及它们的制备和用途方法，包括阿尔茨海默病。
• Pyrrolidine Derivatives as Histamine Receptors Ligands
  申请人：Bruton Gordon

  公开号：US20080045506A1

  公开（公告）日：2008-02-21

  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公式（I）的吡咯烷衍生物，其制备过程，包含它们的组合物以及它们在治疗神经系统和精神疾病中的应用。
• NOVEL SPIROHETEROCYCLIC COMPOUNDS AS MGLU5 ANTAGONISTS
  申请人：Leonardi Amedeo

  公开号：US20120059015A1

  公开（公告）日：2012-03-08

  The invention is directed to methods of using antagonists selective for the metabotropic mGlu5 receptor to treat conditions of neuromuscular dysfunction of the lower urinary tract in a mammal. Provided are methods of treating a mammal suffering from a condition of neuromuscular dysfunction of the lower urinary tract by administering a selective mGlu5 antagonist. The selective mGlu5 antagonist may be administered alone or in combination with one or more additional therapeutic agents for treating such a condition. Also provided are methods of identifying selective mGlu5 antagonists that are useful for treating neuromuscular dysfunction of the lower urinary tract in a mammal. Methods for treating migraine and gastroesophageal reflux disease (GERD) using selective mGlu5 antagonists are also disclosed.

  本发明涉及使用选择性拮抗剂对代谢型mGlu5受体的方法，以治疗哺乳动物下尿道神经肌肉功能障碍的病症。提供了通过给予选择性mGlu5拮抗剂治疗患有下尿道神经肌肉功能障碍的哺乳动物的方法。该选择性mGlu5拮抗剂可以单独或与一种或多种其他治疗剂合并使用以治疗此类病症。还提供了用于治疗偏头痛和胃食管反流病（GERD）的选择性mGlu5拮抗剂的方法。同时还公开了用于鉴定对治疗哺乳动物下尿道神经肌肉功能障碍有用的选择性mGlu5拮抗剂的方法。