2-(3-硝基苯基)-1,3,4-恶二唑 | 5565-72-0

• 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-硝基苯基)-1,3,4-恶二唑
• 英文名称: 2-(3-nitrophenyl)-1,3,4-oxadiazole
• CAS: 5565-72-0
• 化学式: C₈H₅N₃O₃
• mdl: MFCD00085145
• 分子量: 191.146
• InChiKey: NSIRBOSXFXTYQL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  14
• 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：
  84.7
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P264,P280,P302+P352,P305+P351+P338,P332+P313,P337+P313,P362
• 危险性描述：
  H315,H319
• 储存条件：
  存放在2至8℃的环境中，并保持干燥。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(3-Nitrophenyl)-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-Nitrophenyl)-1,3,4-oxadiazole
CAS number: 5565-72-0

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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: C8H5N3O3
Molecular weight: 191.1

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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.

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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-硝基苯基)-1,3,4-恶二唑 在 palladium on activated charcoal 吡啶 、 sodium hydroxide 、 氢气 作用下， 以 甲醇 为溶剂， 25.0~95.0 ℃ 、101.33 kPa 条件下， 反应 5.0h， 生成 4-磺胺酰胺基苯甲酸
  参考文献：
  名称：

  Vincent,M., Bulletin de la Societe Chimique de France, 1962, p. 1587 - 1591

  摘要：

  DOI：
• 作为产物：
  描述：

  3-(3-硝基苯基)-1-氧杂-2,4-二氮杂螺[4.4]壬-2-烯-4-胺 在 氯乙酸酐 作用下， 以 甲苯 为溶剂， 反应 0.83h， 生成 2-(3-硝基苯基)-1,3,4-恶二唑
  参考文献：
  名称：

  El-Abadelah, M. M.; Nazer, M. Z.; Hussein, A. Q., Journal of Heterocyclic Chemistry, 1991, vol. 28, # 5, p. 1229 - 1234

  摘要：

  DOI：

文献信息

• TiCl₄ mediated facile synthesis of 1,3,4-oxadiazoles and 1,3,4-thiadiazoles
  作者：Lin Zhang、Yu Yu、Qiang Tang、Jianyong Yuan、Dongzhi Ran、Binghua Tian、Tao Pan、Zongjie Gan

  DOI：10.1080/00397911.2019.1700521

  日期：2020.2.1

  Abstract An efficient method for the synthesis of 2,5-disubstituted 1,3,4-oxadiazoles and 1,3,4-thiadiazoles has been developed. Various hydrazides or thionyl hydrazides readily react with DMA derivatives in the presence of TiCl4 as a catalyst to afford the desired products. This protocol provides a simple and economical procedure that affords the target products with good yields and wide substrate

  摘要 开发了一种合成2,5-二取代1,3,4-恶二唑和1,3,4-噻二唑的有效方法。在作为催化剂的 TiCl4 存在下，各种酰肼或亚硫酰酰肼很容易与 DMA 衍生物反应，得到所需的产物。该协议提供了一种简单且经济的程序，可提供具有良好产量和广泛底物范围的目标产品。图形概要
• 一种2-芳基-5-芳硒基-1，3，4-噁二唑化合物 及制备方法
  申请人：温州医科大学

  公开号：CN107056727B

  公开（公告）日：2020-12-11

  本发明涉及一种2‑芳基‑5‑芳硒基‑1，3，4‑噁二唑化合物及制备方法，在有机溶剂中，以2‑芳基‑1，3，4‑噁二唑与芳基碘化物为反应原料，以单质硒为硒基化试剂，在铜催化剂和碱的共同促进作用下，通过串联反应得到2‑芳基‑5‑芳硒基‑1，3，4‑噁二唑化合物。所述方法底物范围广泛、反应条件简单、产物的产率和纯度高，为2‑芳基‑5‑芳硒基‑1，3，4‑噁二唑化合物开拓了新的合成路线和方法，具有良好的应用潜力和研究价值。
• Functionalization of 1,3,4-Oxadiazoles and 1,2,4-Triazoles via Selective Zincation or Magnesiation Using 2,2,6,6-Tetramethylpiperidyl Bases
  作者：Kuno Schwärzer、Carl Phillip Tüllmann、Simon Graßl、Bartosz Górski、Cara E. Brocklehurst、Paul Knochel

  DOI：10.1021/acs.orglett.0c00238

  日期：2020.3.6

  We report the metalation of the 1,3,4-oxadiazole and 1,2,4-triazole scaffolds via regioselective zincation or magnesiation using the TMP bases (TMP = 2,2,6,6-tetramethylpiperidyl) TMP2Zn·2LiCl, TMP2Zn·2MgCl2·2LiCl, TMPMgCl·LiCl, and TMPZnCl·LiCl under mild conditions in THF. Subsequent trapping with various electrophiles including hydroxylamino benzoates gives access to functionalized heterocycles

  我们报告通过使用TMP碱（TMP = 2,2,6,6-四甲基哌啶基）的区域选择性镀锌或镁化，将1,3,4-恶二唑和1,2,4-三唑支架金属化TMP2Zn·2LiCl，TMP2Zn· 2MgCl2·2LiCl，TMPMgCl·LiCl和TMPZnCl·LiCl在THF中温和条件下。随后用各种亲电子试剂（包括羟氨基苯甲酸酯）进行捕集可进入官能化的杂环，同时可耐受许多官能团。
• THERAPEUTICALLY ACTIVE COMPOUNDS AND THEIR METHODS OF USE
  申请人：Popovici-Muller Janeta

  公开号：US20150087600A1

  公开（公告）日：2015-03-26

  Provided are methods of treating a cancer characterized by the presence of a mutant allele of IDH1/2 comprising administering to a subject in need thereof a compound described here.

  提供了一种治疗具有IDH1/2突变等特征的癌症的方法，包括向需要的受试者施用本文描述的化合物。
• [EN] THERAPEUTICALLY ACTIVE COMPOUNDS AND THEIR METHODS OF USE<br/>[FR] COMPOSÉS THÉRAPEUTIQUEMENT ACTIFS ET LEURS MÉTHODES D'UTILISATION
  申请人：AGIOS PHARMACEUTICALS INC

  公开号：WO2013107405A1

  公开（公告）日：2013-07-25

  Provided are methods of treating a cancer characterized by the presence of a mutant allele of IDH1/2 comprising administering to a subject in need thereof a compound described here.

  提供了一种治疗具有IDH1/2突变等特征的癌症的方法，包括向需要的受试者施用本处描述的化合物。