[3-(4-氟苯基)-1,2,4-恶二唑-5-基]甲胺 | 937665-70-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: [3-(4-氟苯基)-1,2,4-恶二唑-5-基]甲胺
• 中文别名: 1-[3-(4-氟苯基-1,2,4-恶二唑-5-基]甲胺
• 英文名称: (3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)methylamine
• 英文别名: 1-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine；[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
• CAS: 937665-70-8
• 化学式: C₉H₈FN₃O
• mdl: MFCD09034252
• 分子量: 193.18
• InChiKey: PIQUZURVXAWOPF-UHFFFAOYSA-N

物化性质

• 沸点：
  319.7±52.0 °C(Predicted)
• 密度：
  1.303±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  64.9
• 氢给体数：
  1
• 氢受体数：
  5

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: [3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
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: [3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CAS number: 937665-70-8

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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: C9H8FN3O
Molecular weight: 193.2

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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.

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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：

  [3-(4-氟苯基)-1,2,4-恶二唑-5-基]甲胺 、 苯磺酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 2.25h， 以81%的产率得到N-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}benzenesulfonamide
  参考文献：
  名称：

  Synthesis, Molecular Docking, Analgesic, and Anti-Inflammatory Activities of New 1,2,4-Oxadiazolo-Sulfonamides

  摘要：

  In the present study novel 1,2,4-oxadiazolo sulfonamides 3a-3o are synthesized by an efficient method based on the reaction of 1,2,4-oxadiazole amines with aryl sulfonyl chlorides. Structures of the synthesized compounds are confirmed by IR, NMR and Mass spectra. Molecular interactions of the obtained compounds are studied by Discovery Studio v3.5, molecular docking with COX-2 enzyme. The compounds with high LibDock score are screened for their in vivo analgesic and anti inflammatory activities. The compound 3l demonstrates the highest activity.

  DOI：

  10.1134/s1070363218040278
• 作为产物：
  描述：

  C₁₇H₁₀FN₃O₃ 在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 5.0h， 生成 [3-(4-氟苯基)-1,2,4-恶二唑-5-基]甲胺
  参考文献：
  名称：

  含恶唑，恶二唑或喹啉部分的新型2-氰基丙烯酸酯的设计，合成和生物活性

  摘要：

  设计并合成了一系列含有恶唑，恶二唑或喹啉部分的新型2-氰基丙烯酸酯，并通过1 H NMR和元素分析（或高分辨率质谱）对它们的结构进行了表征。评估了它们对四种杂草的除草活性，结果表明，某些标题化合物在375 g / ha剂量的芽后处理中显示出优异的对油菜和a菜杂草的除草活性。此外，大多数这些氰基丙烯酸酯表现出有趣的植物生长调节活性。

  DOI：

  10.1021/jf803632t

文献信息

• Design, Synthesis, and Biological Activities of Novel 2-Cyanoacrylates Containing Oxazole, Oxadiazole, or Quinoline Moieties
  作者：Qiqi Zhao、Shaohua Liu、Yonghong Li、Qingmin Wang

  DOI：10.1021/jf803632t

  日期：2009.4.8

  A series of novel 2-cyanoacrylates containing an oxazole, oxadiazole, or quinoline moiety were designed and synthesized, and their structures were characterized by 1H NMR and elemental analysis (or high-resolution mass spectrometry). Their herbicidal activities against four weeds were evaluated, and the result indicated that some of the title compounds showed excellent herbicidal activities against

  设计并合成了一系列含有恶唑，恶二唑或喹啉部分的新型2-氰基丙烯酸酯，并通过1 H NMR和元素分析（或高分辨率质谱）对它们的结构进行了表征。评估了它们对四种杂草的除草活性，结果表明，某些标题化合物在375 g / ha剂量的芽后处理中显示出优异的对油菜和a菜杂草的除草活性。此外，大多数这些氰基丙烯酸酯表现出有趣的植物生长调节活性。
• 含1，2，4-噁二唑单元的1，2，3-三氮唑苄氧基吡唑衍生物的制备和应用
  申请人：南通大学

  公开号：CN111560015B

  公开（公告）日：2023-01-06

  本发明涉及含1,2,4‑噁二唑单元的1,2,3‑三氮唑苄氧基吡唑衍生物(I)的制备和应用。通过噁二唑甲基胺(II)与1,2,3‑三氮唑苄氧基吡唑酰氯(III)的反应得到。所述含1,2,4‑噁二唑单元的1,2,3‑三氮唑苄氧基吡唑衍生物对有害昆虫具有效的防治作用，该化合物可用于制备农业、园艺等领域的杀虫剂。。
• 含1,2,4-噁二唑的1-甲基-3-乙基-4-氯吡唑-5-甲酰胺的制备和用途
  申请人：南通大学

  公开号：CN111662277B

  公开（公告）日：2022-12-16

  本发明涉及含1,2,4‑噁二唑的1‑甲基‑3‑乙基‑4‑氯吡唑‑5‑甲酰胺(I)的制备和用途。通过噁二唑甲基胺(II)与吡唑酰氯(III)的反应得到。所述含1,2,4‑噁二唑的1‑甲基‑3‑乙基‑4‑氯吡唑‑5‑甲酰胺对有害昆虫显示出良好的防治作用，该化合物可用于制备农业、园艺等领域的杀虫剂。
• Design, Synthesis, and Cytotoxicity of Semisynthetic Betulinic Acid-1,2,4-Oxadiazole Amide Derivatives
  作者：C. Krishna、M. V. Bhargavi、G. L. D. Krupadanam

  DOI：10.1134/s1070363218020196

  日期：2018.2

  Biological activity of betulinic acid derivatives containing a 1,2,4-oxadiazole ring prompted us to synthesize betulinic acid-1,2,4-oxadiazole amide derivatives 14-25 starting with the amide coupling reaction of betulinic acid 1 and (3-aryl-1,2,4-oxadiazol-5-yl)methanamines 2-13. The products were tested for cytotoxicity on three human cancer cell lines in vitro. All tested compounds demonstrated high activity. The structures of the synthesized compounds were elucidated from IR, NMR and mass spectra.
• Synthesis, Molecular Docking, Analgesic, and Anti-Inflammatory Activities of New 1,2,4-Oxadiazolo-Sulfonamides
  作者：M. Vijaya Bhargavi、P. Shashikala、M. Sumakanth、C. Krishna

  DOI：10.1134/s1070363218040278

  日期：2018.4

  In the present study novel 1,2,4-oxadiazolo sulfonamides 3a-3o are synthesized by an efficient method based on the reaction of 1,2,4-oxadiazole amines with aryl sulfonyl chlorides. Structures of the synthesized compounds are confirmed by IR, NMR and Mass spectra. Molecular interactions of the obtained compounds are studied by Discovery Studio v3.5, molecular docking with COX-2 enzyme. The compounds with high LibDock score are screened for their in vivo analgesic and anti inflammatory activities. The compound 3l demonstrates the highest activity.