4-异恶唑甲酸 | 6436-62-0

• 物质功能分类: 化学试剂 - 有机试剂 - 芳香酸
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 4-异恶唑甲酸
• 中文别名: 异噁唑-4-羧酸；4-异唑甲酸；异VA唑-4-羧酸；4-异噁唑甲酸
• 英文名称: 4-isoxazole carboxylic acid
• 英文别名: isoxazole-4-carboxylic acid；4-Isoxazolecarboxylic acid；4-carboxyisoxazole；Isoxazol-4-carbonsaeure；4-Isoxazol-carbonsaeure；1,2-oxazole-4-carboxylic acid
• CAS: 6436-62-0
• 化学式: C₄H₃NO₃
• mdl: MFCD06738806
• 分子量: 113.073
• InChiKey: LYPXTDXYEQEIIN-UHFFFAOYSA-N

物化性质

• 熔点：
  123-124 °C
• 沸点：
  321.2±15.0 °C(Predicted)
• 密度：
  1.449±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  63.3
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2934999090
• WGK Germany：
  3
• 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：
  存储条件：2-8°C，避光干燥密封。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Isoxazole-4-carboxylic acid
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: Isoxazole-4-carboxylic acid
CAS number: 6436-62-0

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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, under −20◦C.
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: C4H3NO3
Molecular weight: 113.1

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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：

  4-异恶唑甲酸 在 五氯化磷 作用下， 生成 isoxazole-4-carbonyl chloride
  参考文献：
  名称：

  Panizzi, Gazzetta Chimica Italiana, 1947, vol. 77, p. 206,212

  摘要：

  DOI：
• 作为产物：
  描述：

  异恶唑-4-甲酸乙酯 在 盐酸 作用下， 以100%的产率得到4-异恶唑甲酸
  参考文献：
  名称：

  Isolation, structure and synthesis of 4-hydroxyisoxazole (triumferol), a seed germination inhibitor from an african plant

  摘要：

  DOI：

  10.1016/s0040-4039(01)81929-8

文献信息

• [EN] TREX1 INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS DE TREX1 ET LEURS UTILISATIONS
  申请人：TEMPEST THERAPEUTICS INC

  公开号：WO2021263079A1

  公开（公告）日：2021-12-30

  Described herein are compounds, methods of making such compounds, pharmaceutical compositions and medicaments comprising such compounds, and methods of using such compounds for inhibiting three prime repair exonuclease 1 ("TREX1").

  本文描述了化合物、制备这种化合物的方法、包含这种化合物的药物组合物和药物，以及利用这种化合物抑制三端修复外切酶1（"TREX1"）的方法。
• Generation of an 4-Isoxazolyl Anion Species: Facile Access to Multifunctionalized Isoxazoles
  作者：Taiki Morita、Shinichiro Fuse、Hiroyuki Nakamura

  DOI：10.1002/anie.201608039

  日期：2016.10.17

  A direct functionalization of unsubstituted isoxazole (1) was achieved by generation of 4‐isoxazolyl anion species (3). An efficient 4‐iodination of isoxazole and halogen–metal exchange reaction using a turbo Grignard reagent (iPrMgCl⋅ LiCl) were essential for the generation of 3, which reacted with various electrophiles to give 4‐functionalized isoxazoles in good to high yields. Isoxazolyl boronate

  通过生成4-异恶唑基阴离子种类（3），可以实现未取代的异恶唑的直接功能化（1）。异恶唑和卤素-金属交换反应的使用涡轮格氏试剂（一种有效的4-碘化我PrMgCl⋅的LiCl）是必不可少的用于产生的3，其与各种亲电反应，得到良好的4官能异恶唑产量高。异恶唑基硼酸酯，硼酸和锡烷也可以从1合成为有用的结构单元。当前的方法使我们能够通过将每个取代基引入所需位置来合成多官能化异恶唑。此外，从Triumfetta rhomboidea中分离出的triumferol的总合成仅需三个步骤即可从1实现。
• Synthesis, Structure and Magnetic Properties of a Copper(II) Coordination Polymer with Mixed Azide, Carboxylate and Isoxazolate Bridges
  作者：Xiu-Mei Zhang、Wei Gao、Dan-Dan Ding、Jie-Ping Liu

  DOI：10.1002/zaac.201400300

  日期：2014.10

  A CuII complex with azide and a bifunctional ligand bearing carboxylate and isoxazolate groups, namely [Cu(L)(N3)]n (1) (L = 4-isoxazole carboxylate, was synthesized by diffusion methods and characterized by X-ray crystallography. In compound 1, the CuII chains with alternating double (μ-azide)(μ-carboxylate) and the unprecedented triple (μ-azide)(μ-carboxylate)(μ-isoxazolate) bridges are interlinked

  具有叠氮化物和带有羧酸根和异恶唑根基团的双功能配体的 CuII 配合物，即 [Cu(L)(N3)]n (1)（L = 4-异恶唑羧酸根）是通过扩散方法合成的，并通过 X 射线晶体学表征。在化合物 1 中，具有交替双 (μ-叠氮化物)(μ-羧酸盐) 和前所未有的三重 (μ-叠氮化物)(μ-羧酸盐)(μ-异恶唑酸盐) 桥的 CuII 链通过有机间隔物相互连接成两个-维框架. 磁性研究表明，相邻的 CuII 离子之间通过交替的混合双桥和三桥存在铁磁相互作用。
• Plant growth regulators comprising 4-hydroxyisoxazole and related
  申请人：Suntory Limited

  公开号：US04339588A1

  公开（公告）日：1982-07-13

  The compound 4-hydroxyisoxazole and its lower alkyl and acyl derivatives are useful as plant growth regulators, particularly as herbicides.

  4-羟基异噁唑及其低烷基和酰基衍生物是植物生长调节剂，特别是除草剂方面有用。
• [EN] ISOXAZOLE DERIVATIVES AS MODULATORS OF THE 5-HT2A SEROTONIN RECEPTOR USEFUL FOR THE TREATMENT OF DISORDERS RELATED THERETO<br/>[FR] DÉRIVÉS D'ISOXAZOLE EN TANT QUE MODULATEURS DU RÉCEPTEUR SÉROTONINERGIQUE 5-HT2A UTILES POUR LE TRAITEMENT DE TROUBLES ASSOCIÉS À CELUI-CI
  申请人：ARENA PHARM INC

  公开号：WO2022093850A1

  公开（公告）日：2022-05-05

  Provided is a compound of Formula (I) or a pharmaceutically acceptable salt thereof, that is a modulator of 5-HT2A and can be used in treating diseases and disorders associated with 5-HT2A serotonin receptor expression and/or activity. Thus, also provided are methods of treating 5HT2A-related diseases and disorders.

  提供的是化合物式（I）或其药学上可接受的盐，它是5-HT2A调节剂，可用于治疗与5-HT2A血清素受体表达和/或活性相关的疾病和障碍。因此，还提供了治疗5HT2A相关疾病和障碍的方法。