异恶唑-4-甲酸乙酯 | 80370-40-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 异恶唑-4-甲酸乙酯
• 中文别名: 4-异噁唑甲酸乙酯
• 英文名称: ethyl isoxazole-4-carboxylate
• 英文别名: ethyl 4-isoxazolecarboxylate；isoxazole-4-carboxylic acid ethyl ester；Isoxazol-4-carbonsaeure-aethylester；4-isoxazolecarboxylic acid ethyl ester；ethyl 1,2-oxazole-4-carboxylate
• CAS: 80370-40-7
• 化学式: C₆H₇NO₃
• mdl: MFCD07368244
• 分子量: 141.126
• InChiKey: SNBLIYQEFSVZLK-UHFFFAOYSA-N

物化性质

• 沸点：
  220℃
• 密度：
  1.177
• 闪点：
  87℃

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  10
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  52.3
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2934999090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Ethyl isoxazole-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: Ethyl isoxazole-4-carboxylate
CAS number: 80370-40-7

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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, 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: C6H7NO3
Molecular weight: 141.1

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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：

  异恶唑-4-甲酸乙酯 以 氮气 为溶剂， 生成 2-(isoxazol-4-yl)propan-2-ol
  参考文献：
  名称：

  Plant growth regulators comprising 4-hydroxyisoxazole and related

  摘要：

  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。

  公开号：

  US04339588A1
• 作为产物：
  描述：

  2-甲酰基-3-氧代丙酸乙酯 在 盐酸 、 乙醇 、 羟胺 作用下， 生成 异恶唑-4-甲酸乙酯
  参考文献：
  名称：

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

  摘要：

  DOI：

文献信息

• Octahydronaphthalene oxime derivatives for cholesterol biosynthesis inhibition, their preparation and use
  申请人：SANKYO COMPANY LIMITED

  公开号：EP0570245A2

  公开（公告）日：1993-11-18

  Compounds of formula (I) : (in which: R is hydrogen, methyl or hydroxy; X is alkyl, alkenyl, cycloalkyl, aryl, aralkyl, or a heterocyclic group; A is a single bond, or an alkylene, alkenylene, alkynylene or alkadienylene group; Y is hydrogen, aryl, cycloalkyl or a heterocyclic group) have the ability to inhibit the biosynthesis of cholesterol, and can thus be used for the treatment and prophylaxis of diseases relating to high blood cholesterol levels.

  式(I)化合物： 其中R为氢、甲基或羟基；X为烷基、烯基、环烷基、芳基、芳烷基或杂环基；A为单键或亚烷基、亚烯基、亚炔基或烷二烯基；Y为氢、芳基、环烷基或杂环基）具有抑制胆固醇生物合成的能力，因此可用于治疗和预防与高血胆固醇水平有关的疾病。
• WO2007/124546
  申请人：——

  公开号：——

  公开（公告）日：——
• Inactivation of <i>O</i>⁶-Alkylguanine-DNA Alkyltransferase. 1. Novel <i>O</i>⁶-(Hetarylmethyl)guanines Having Basic Rings in the Side Chain
  作者：R. Stanley McElhinney、Dorothy J. Donnelly、Joan E. McCormick、Jane Kelly、Amanda J. Watson、Joseph A. Rafferty、Rhoderick H. Elder、Mark R. Middleton、Mark A. Willington、T. Brian H. McMurry、Geoffrey P. Margison

  DOI：10.1021/jm9708644

  日期：1998.12.1

  A number of novel guanine derivatives containing heterocyclic moieties at the O-6-position have been synthesized using a purine quaternary salt which reacts with alkoxides under mild conditions. Initially O-6-substituents were investigated in which the benzene ring of the known agent, O-6-benzylguanine, was replaced by unsubstituted heterocyclic rings. The ability of these agents to inactivate the DNA repair protein O-6-alkylguanine-DNA alkyltransferase (ATase), both as pure recombinant protein and in the human lymphoblastoid cell line Raji, has been compared with that of O-6-benzylguanine. The present paper focuses on O-6-substituents with basic rings, and under standard conditions several of them proved more effective than benzyl for inactivation of both recombinant and Raji ATase. Among the pyridine derivatives, the 2-picolyl compound 7 is not very active in contrast to the 3- and 4-picolyl compounds, and this influenced our choice of isomers of other basic ring systems for study. Since halogen substitution in the thiophene ring considerably increased the activity (17 versus 6), similar modifications in the pyridine series were examined. The more polar O-6-substituents in this study are on the whole compatible with the stereochemical requirements of the ATase protein, and their pharmacological properties may be valuable in subsequent in vivo investigations, particularly the thenyl (6), 5-thiazolylmethyl (12), 5-bromothenyl (17), and 2-chloro-4-picolyl (21) derivatives.
• Panizzi, Gazzetta Chimica Italiana, 1947, vol. 77, p. 206,212
  作者：Panizzi

  DOI：——

  日期：——
• Angus, Richard O.; Bryce, Martin R.; Keshavarz-K., M., Synthesis, 1988, # 9, p. 746 - 748
  作者：Angus, Richard O.、Bryce, Martin R.、Keshavarz-K., M.、Wudl, Fred

  DOI：——

  日期：——