3-(3-三氟甲基苯基)-5-氨基异噁唑 | 82360-94-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-(3-三氟甲基苯基)-5-氨基异噁唑
• 中文别名: 5-氨基-3-[3-(三氟甲基)苯基]异唑
• 英文名称: 3-(3-(Trifluoromethyl)phenyl)-5-aminoisoxazole
• 英文别名: 5-Amino-3-[3-(trifluoromethyl)phenyl]isoxazole；3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-amine
• CAS: 82360-94-9
• 化学式: C₁₀H₇F₃N₂O
• mdl: MFCD07787059
• 分子量: 228.174
• InChiKey: RSEUZDISEUUYML-UHFFFAOYSA-N

物化性质

• 熔点：
  91-93°C
• 沸点：
  371.1±42.0 °C(Predicted)
• 密度：
  1.370±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  52
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2934999090
• 储存条件：
  室温且干燥环境中保存。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Amino-3-[3-(trifluoromethyl)phenyl]isoxazole
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-Amino-3-[3-(trifluoromethyl)phenyl]isoxazole
CAS number: 82360-94-9

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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: C10H7F3N2O
Molecular weight: 228.2

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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, hydrogen fluoride.

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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：

  3-(3-三氟甲基苯基)-5-氨基异噁唑 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 生成
  参考文献：
  名称：

  铜催化 4,5-吡唑二酮与 5-氨基异恶唑的不对称弗里德尔-克来福特羟烷基化反应

  摘要：

  在 5% 手性铜配合物的催化下，开发了 5-氨基异恶唑与吡唑-4,5-二酮的不对称弗里德尔-克来福特羟烷基化反应。该反应表现出官能团耐受性和优异的对映选择性。此外，该反应可以放大并研究其机理。

  DOI：

  10.1039/d4ob00322e
• 作为产物：
  描述：

  间三氟甲氧基苯甲酰乙腈 在 盐酸羟胺 、 sodium acetate 作用下， 以 甲醇 为溶剂， 生成 3-(3-三氟甲基苯基)-5-氨基异噁唑
  参考文献：
  名称：

  铜催化 4,5-吡唑二酮与 5-氨基异恶唑的不对称弗里德尔-克来福特羟烷基化反应

  摘要：

  在 5% 手性铜配合物的催化下，开发了 5-氨基异恶唑与吡唑-4,5-二酮的不对称弗里德尔-克来福特羟烷基化反应。该反应表现出官能团耐受性和优异的对映选择性。此外，该反应可以放大并研究其机理。

  DOI：

  10.1039/d4ob00322e

文献信息

• [EN] CYANO-SUBSTITUTED HETEROCYCLES WITH ACTIVITY AS INHIBITORS OF USP30<br/>[FR] HÉTÉROCYCLES CYANO-SUBSTITUÉS PRÉSENTANT UNE ACTIVITÉ EN TANT QU'INHIBITEURS DE L'USP30
  申请人：MISSION THERAPEUTICS LTD

  公开号：WO2018065768A1

  公开（公告）日：2018-04-12

  The present invention relates to cyano-substituted-heterocycles of Formula (I) with activity as inhibitors of deubiquitilating enzymes, in particular, ubiquitin C-terminal hydrolase 30 or ubiquitin specific peptidase 30 (USP30), having utility in a variety of therapeutic areas including cancer and conditions involving mitochondrial dysfunction. (Formula (I))

  本发明涉及具有抑制去泛素化酶活性的Formula (I)的氰基取代杂环化合物，特别是泛素C-末端水解酶30或泛素特异性肽酶30（USP30），在包括癌症和涉及线粒体功能障碍等各种治疗领域中具有用途。（Formula (I)）
• Isoxazolylbenzamides as insecticides
  申请人：Eli Lilly and Company

  公开号：US04322429A1

  公开（公告）日：1982-03-30

  The present invention is directed to isoxazolyl and benzisoxazolyl benzamide compounds useful as insecticides.

  本发明涉及作为杀虫剂有用的异噁唑基和苯并异噁唑基苯甲酰胺化合物。
• BIOLOGICALLY ACTIVE AMIDES
  申请人：Peterson John Matthew

  公开号：US20110230497A1

  公开（公告）日：2011-09-22

  The present invention is directed to biologically active amides which are ligands at the NPY Y5 receptor. The invention further provides a pharmaceutical composition comprising a therapeutically effective amount of a compound of the invention and a pharmaceutically acceptable carrier. This invention also provides a method of treating a subject suffering from certain disorders which comprises administering to the subject an amount of a compound of the subject invention. Furthermore, this invention also provides uses of a compound of the invention for the manufacture of a medicament for treating a subject suffering from certain disorders.

  本发明涉及生物活性酰胺，其是NPY Y5受体的配体。该发明还提供了一种制药组合物，包括本发明化合物的治疗有效量和药学可接受载体。本发明还提供了治疗患有某些疾病的受试者的方法，包括向受试者投予本发明化合物的量。此外，本发明还提供了一种利用本发明化合物制造治疗患有某些疾病的受试者的药物的用途。
• Isoxazolylbenzamides
  申请人：ELI LILLY AND COMPANY

  公开号：EP0048162A1

  公开（公告）日：1982-03-24

  Benzamide derivatives of formula (I) in which R2 is a substituted isoxazolyl group or a substituted benzisoxazolyl group and R is independently selected from H, F, Br, Cl, CH3, OCH3. These compounds can be used as insecticides.

  式 (I) 的苯甲酰胺衍生物 其中 R2 是取代的异噁唑基或取代的苯并异噁唑基，R 独立地选自 H、F、Br、Cl、CH3、OCH3。 这些化合物可用作杀虫剂。
• Cyano-substituted heterocycles with activity as inhibitors of USP30
  申请人：MISSION THERAPEUTICS LIMITED

  公开号：US11370784B2

  公开（公告）日：2022-06-28

  The present invention relates to cyano-substituted-heterocycles of Formula (I) with activity as inhibitors of deubiquitilating enzymes, in particular, ubiquitin C-terminal hydrolase 30 or ubiquitin specific peptidase 30 (USP30), having utility in a variety of therapeutic areas including cancer and conditions involving mitochondrial dysfunction.

  本发明涉及式（I）的氰基取代的杂环化合物，其具有作为去泛素化酶（特别是泛素 C 端水解酶 30 或泛素特异性肽酶 30 (USP30)）抑制剂的活性，可用于各种治疗领域，包括癌症和涉及线粒体功能障碍的疾病。