5-甲基-1,3,4-恶二唑酮 | 3069-67-8

• 物质功能分类: 化学农药原药 - 杀虫剂中间体
• 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-甲基-1,3,4-恶二唑酮
• 中文别名: 2-甲基-1,3,4-噁二唑-5(4H)-酮；5-甲基-1,3,4-二唑-2-醇；5-甲基-1,3,4-噁二唑酮；5-甲基-1,3,4-噁二唑-2(3H)-酮；恶二唑酮；噁二唑酮
• 英文名称: 2-methyl-1,3,4-oxadiazol-5(4H)-one
• 英文别名: 5-methyl-1,3,4-oxadiazol-2(3H)-one；5-methyl-1,3,4-oxadiazole-2(3H)-one；2,3-dihydro-5-methyl-2-oxo-1,3,4-oxadiazole；5-methyl-3H-1,3,4-oxadiazol-2-one
• CAS: 3069-67-8
• 化学式: C₃H₄N₂O₂
• mdl: MFCD15143213
• 分子量: 100.077
• InChiKey: NNXROHRFMWHXNH-UHFFFAOYSA-N

物化性质

• 熔点：
  112 °C
• 沸点：
  134 °C(Press: 14 Torr)
• 密度：
  1.55±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  7
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  50.7
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xn
• 危险类别码：
  R22
• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  2-8°C，干燥密封保存。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Methyl-1,3,4-oxadiazol-2(3h)-one
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-Methyl-1,3,4-oxadiazol-2(3h)-one
CAS number: 3069-67-8

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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: C3H4N2O2
Molecular weight: 100.1

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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

制备方法与用途

化学性质
本品为固体，不溶于水。

用途
5-甲基-1,3,4-噁二唑酮是杀虫剂吡嗪酮的中间体。其制备方法是在-20～20℃下，使用乙酰肼与光气在碱性条件下于溶剂中反应得到产品。

生产方法
该产品的制备方法同样是将乙酰肼与光气在-20～20℃下，在碱性条件下于溶剂中进行反应，最终获得所需的产品。

反应信息

• 作为反应物：
  描述：

  5-甲基-1,3,4-恶二唑酮 生成 4-氨基-3-甲基-1H-1,2,4-噻唑-5(4H)-酮
  参考文献：
  名称：

  MULLER, KLAUS-HELMUT;KONIG, KLAUS;HEITKAMPER, PETER

  摘要：

  DOI：
• 作为产物：
  描述：

  乙酰肼 在 sodium carbonate 作用下， 以 水 为溶剂， 生成 5-甲基-1,3,4-恶二唑酮
  参考文献：
  名称：

  Preparation of 4-amino-1,2,4-triazol-5-ones

  摘要：

  一种制备式为##STR1##的4-氨基-1,2,4-三唑-5-酮的方法，其中R是烷基，包括以下步骤：第一步，将光气与式为##STR2##的酰肼反应，生成式为##STR3##的噁二唑烷酮；第二步，将噁二唑烷酮与肼水合物反应。

  公开号：

  US04952701A1

文献信息

• PYRROLO[1,2-b]PYRIDAZINE DERIVATIVES
  申请人：Gilead Sciences, Inc.

  公开号：US20180230157A1

  公开（公告）日：2018-08-16

  Provided is a compound of Formula (I) wherein the variable groups are defined herein.

  提供的是化合物的化学式（I），其中变量基团在此处被定义。
• Diaza-spiro[5.5]undecanes
  申请人：BADIGER Sangamesh

  公开号：US20120101110A1

  公开（公告）日：2012-04-26

  The invention relates to compound of the formula I in which the substituents are as defined in the specification; in free form or in salt form; to its preparation, to its use as medicament and to medicaments comprising it.

  本发明涉及具有公式I的化合物，其中取代基如说明书中所定义；以自由形式或盐形式存在；其制备方法，用作药物的使用，以及包含它的药物。
• [EN] HETEROCYCLIC COMPOUNDS FOR MEDIATING TYROSINE KINASE 2 ACTIVITY<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES POUR LA MÉDIATION DE L'ACTIVITÉ DE LA TYROSINE KINASE 2
  申请人：GUANGZHOU INNOCARE PHARMA TECH CO LTD

  公开号：WO2020259584A1

  公开（公告）日：2020-12-30

  Heterocyclic compounds shown in Formula (I) suitable for inhibiting or regulating the activity of Janus kinase (JAK), particularly tyrosine kinase 2 (TYK2). The compounds are useful for preventing and/or treating relevant JAK-mediated diseases, such as autoimmune diseases, inflammatory diseases, and cancers.

  公式（I）中显示的杂环化合物适用于抑制或调节Janus激酶（JAK）活性，特别是酪氨酸激酶2（TYK2）。这些化合物对预防和/或治疗相关的JAK介导疾病，如自身免疫疾病、炎症性疾病和癌症，具有用处。
• 杂环类化合物、其制备方法及其在医药学上的应用
  申请人：广州诺诚健华医药科技有限公司

  公开号：CN112142743A

  公开（公告）日：2020-12-29

  本发明涉及适用于抑制或调控Janus家族激酶(JAK)、尤其是酪氨酸激酶2(TYK2)的杂环类化合物、其制备方法及其在医药学上的应用。具体而言，本发明涉及一种通式(I)所示的化合物及其可药用的盐、含有所述化合物或其可药用的盐的药物组合物、应用所述化合物或其可药用的盐治疗和/或预防由Janus激酶介导的相关性病症、特别是自身免疫性疾病、炎性疾病和癌症的方法以及所述化合物或其可药用的盐的制备方法。本发明还涉及所述化合物或其可药用的盐或含有所述化合物或其可药用的盐的药物组合物在制备用于治疗和/或预防Janus激酶介导的相关性病症，特别是自身免疫性疾病、炎性疾病和癌症的药物中的用途。其中通式(I)的各取代基与说明书中的定义相同。
• [EN] TRICYCLIC INHIBITORS OF HEPATITIS B VIRUS<br/>[FR] INHIBITEURS TRICYCLIQUES DU VIRUS DE L'HÉPATITE B
  申请人：OSPEDALE SAN RAFFAELE SRL

  公开号：WO2020030781A1

  公开（公告）日：2020-02-13

  The present invention relates to compounds that are inhibitors of hepatitis B virus (HBV). Compounds of this invention are useful alone or in combination with other agents for treating, ameliorating, preventing or curing HBV infection and related conditions. The present invention also relates to pharmaceutical compositions containing said compounds.

  本发明涉及抑制乙型肝炎病毒（HBV）的化合物。本发明的化合物可单独使用或与其他药剂结合用于治疗、改善、预防或治愈HBV感染及相关疾病。本发明还涉及含有上述化合物的药物组合物。

表征谱图