2-氨基-4-噁唑羧酸甲酯 | 1000576-38-4

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 2-氨基-4-噁唑羧酸甲酯
• 中文别名: 2-氨基恶唑-4-羧酸甲酯
• 英文名称: Methyl 2-aminooxazole-4-carboxylate
• 英文别名: methyl 2-amino-1,3-oxazole-4-carboxylate
• CAS: 1000576-38-4
• 化学式: C₅H₆N₂O₃
• mdl: MFCD09870069
• 分子量: 142.114
• InChiKey: KVJXBXVLOSDXIK-UHFFFAOYSA-N

物化性质

• 沸点：
  273.4±32.0 °C(Predicted)
• 密度：
  1.345±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  78.4
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P233,P260,P261,P264,P271,P280,P302+P352,P304,P304+P340,P305+P351+P338,P312,P321,P332+P313,P337+P313,P340,P362,P403,P403+P233,P405,P501
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 2-aminooxazole-4-carboxylate
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: Methyl 2-aminooxazole-4-carboxylate
CAS number: 1000576-38-4

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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: C5H6N2O3
Molecular weight: 142.1

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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-氨基-4-噁唑羧酸甲酯 在 亚硝酸特丁酯 、 copper(l) chloride 作用下， 以 乙腈 为溶剂， 以50%的产率得到甲基 2-氯噁唑-4-羧酸
  参考文献：
  名称：

  苯基恶唑，H3组胺受体上的新型反向激动剂家族

  摘要：

  药物设计：恶唑和噻唑是基于先前报道的第三组胺受体（H 3 R）的配体设计和合成的。氨基丙氧基-苯基-恶唑的化学型被认为是一种有前途的H 3 R反向激动剂，具有出色的类药物特性，体内良好的疗效和良好的安全性。

  DOI：

  10.1002/cmdc.200900446
• 作为产物：
  描述：

  溴代丙酮酸甲酯 、 尿素 以 乙醇 为溶剂， 以75%的产率得到2-氨基-4-噁唑羧酸甲酯
  参考文献：
  名称：

  苯基恶唑，H3组胺受体上的新型反向激动剂家族

  摘要：

  药物设计：恶唑和噻唑是基于先前报道的第三组胺受体（H 3 R）的配体设计和合成的。氨基丙氧基-苯基-恶唑的化学型被认为是一种有前途的H 3 R反向激动剂，具有出色的类药物特性，体内良好的疗效和良好的安全性。

  DOI：

  10.1002/cmdc.200900446

文献信息

• Phenyl-oxazoles, a New Family of Inverse Agonists at the H₃Histamine Receptor
  作者：Frédéric Denonne、Franck Atienzar、Sylvain Célanire、Bernard Christophe、Frédérique Delannois、Christel Delaunoy、Marie-Laure Delporte、Véronique Durieu、Michel Gillard、Bénédicte Lallemand、Yves Lamberty、Geneviève Lorent、Alain Vanbellinghen、Nathalie Van houtvin、Valérie Verbois、Laurent Provins

  DOI：10.1002/cmdc.200900446

  日期：2010.2.1

  Drug design: Oxazoles and thiazoles were designed and synthesised based on previously reported ligands of the 3rd histamine receptor (H3R). The aminopropoxy‐phenyl‐oxazole chemotype was identified as a promising H3R inverse agonist with superior drug‐like properties, good efficacy in vivo and good safety margin.

  药物设计：恶唑和噻唑是基于先前报道的第三组胺受体（H 3 R）的配体设计和合成的。氨基丙氧基-苯基-恶唑的化学型被认为是一种有前途的H 3 R反向激动剂，具有出色的类药物特性，体内良好的疗效和良好的安全性。