5-丙基-3-对甲苯-1,2,4-噁二唑 | 182295-26-7

• 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-丙基-3-对甲苯-1,2,4-噁二唑
• 中文别名: 5-丙基-3-对甲苯基1,2,4-恶二唑
• 英文名称: 5-Propyl-3-p-tolyl-1,2,4-oxadiazole
• 英文别名: 3-(4-methylphenyl)-5-propyl-1,2,4-oxadiazole
• CAS: 182295-26-7
• 化学式: C₁₂H₁₄N₂O
• mdl: MFCD02634497
• 分子量: 202.256
• InChiKey: AKMOYSDZOWQHDU-UHFFFAOYSA-N

物化性质

• 沸点：
  322.3±35.0 °C(Predicted)
• 密度：
  1.066±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.333
• 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-Propyl-3-p-tolyl-1,2,4-oxadiazole
Synonyms: 5-Propyl-3-(p-tolyl)-1,2,4-oxadiazole

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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-Propyl-3-p-tolyl-1,2,4-oxadiazole
CAS number: 182295-26-7

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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: C12H14N2O
Molecular weight: 202.3

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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

• 作为产物：
  描述：

  4-甲基苯甲酰胺肟 在 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二乙二醇二甲醚 为溶剂， 反应 2.0h， 生成 5-丙基-3-对甲苯-1,2,4-噁二唑
  参考文献：
  名称：

  使用肽偶联剂改进的恶二唑合成

  摘要：

  在一锅法中，通过将相应的mid胺肟与羧酸在二甘醇二甲醚肽偶联剂存在下缩合，然后将反应混合物加热至100°C数次，以一锅法高收率合成取代的1,2,4-恶二唑小时。

  DOI：

  10.1016/s0040-4039(96)01492-x

文献信息

• An improved oxadiazole synthesis using peptide coupling reagents
  作者：Gui-Bai Liang、Danqing D. Feng

  DOI：10.1016/s0040-4039(96)01492-x

  日期：1996.9

  Substituted 1,2,4-oxadiazoles were synthesized in good yields in a one pot procedure by condensation of the corresponding amidoxime with carboxylic acids in the presence of a peptide coupling reagent in diglyme, followed by heating the reaction mixture to 100°C for several hours.

  在一锅法中，通过将相应的mid胺肟与羧酸在二甘醇二甲醚肽偶联剂存在下缩合，然后将反应混合物加热至100°C数次，以一锅法高收率合成取代的1,2,4-恶二唑小时。
• [EN] INHIBITORS OF SPINSTER HOMOLOG 2 (SPNS2) FOR USE IN THERAPY<br/>[FR] INHIBITEURS DE L'HOMOLOGUE DE SPINSTER 2 (SPNS2) À UTILISER EN THÉRAPIE
  申请人：UNIV VIRGINIA PATENT FOUNDATION

  公开号：WO2022056042A1

  公开（公告）日：2022-03-17

  The present disclosure provides SPNS2 inhibitor compounds according to Formula (I) and their pharmaceutically acceptable salts, and/or tautomers as described in the disclosure, and the disclosure provides their pharmaceutical compositions and methods of use in therapy.

  本公开提供了符合公式（I）的SPNS2抑制剂化合物及其药学上可接受的盐和/或互变异构体，如本公开所述，并提供了它们的药物组合物和在治疗方面使用的方法。
• PROTEASOME CHYMOTRYPSIN-LIKE INHIBITION USING PI-1833 ANALOGS
  申请人：H. Lee Moffitt Cancer Center and Research Institute, Inc.

  公开号：US20180215742A1

  公开（公告）日：2018-08-02

  Focused library synthesis and medicinal chemistry on an oxadiazole-isopropylamide core proteasome inhibitor provided the lead compound that strongly inhibits CT-L activity. Structure activity relationship studies indicate the amide moiety and two phenyl rings are sensitive toward synthetic modifications. Only para-substitution in the A-ring was important to maintain potent CT-L inhibitory activity. Hydrophobic residues in the A-ring's para-position and meta-pyridyl group at the B-ring significantly improved inhibition. The meta-pyridyl moiety improved cell permeability. The length of the aliphatic chain at the para position of the A-ring is critical with propyl yielding the most potent inhibitor, whereas shorter (i.e. ethyl, methyl or hydrogen) or longer (i.e. butyl, propyl and hexyl) chains demonstrating progressively less potency. Introduction of a stereogenic center next to the ether moiety (i.e. substitution of one of the hydrogens by methyl) demonstrated chiral discrimination in proteasome CT-L activity inhibition (the S-enantiomer was 35-40 fold more potent than the R-enantiomer).
• US9096518B2
  申请人：——

  公开号：US9096518B2

  公开（公告）日：2015-08-04
• US9878999B2
  申请人：——

  公开号：US9878999B2

  公开（公告）日：2018-01-30