4-溴苯并[d]异噁唑-3-胺 | 796969-15-8

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并异恶唑
• 中文名称: 4-溴苯并[d]异噁唑-3-胺
• 中文别名: 4-溴苯并[D]异恶唑-3-胺
• 英文名称: 4-bromobenzo[d]isoxazol-3-amine
• 英文别名: 4-bromo-1,2-benzoxazol-3-amine
• CAS: 796969-15-8
• 化学式: C₇H₅BrN₂O
• 分子量: 213.033
• InChiKey: SYCUVFGUHBRMHZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  52
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  | 温度范围：2-8°C |

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Bromobenzo[d]isoxazol-3-amine
Synonyms: 4-Bromo-1,2-benzoxazol-3-amine

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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: 4-Bromobenzo[d]isoxazol-3-amine
CAS number: 796969-15-8

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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, 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.

---

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: C7H5BrN2O
Molecular weight: 213.0

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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 bromide.

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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-溴苯并[d]异噁唑-3-胺 在 potassium fluoride 、 tris-(dibenzylideneacetone)dipalladium(0) 、 lithium hexamethyldisilazane 、 tri tert-butylphosphoniumtetrafluoroborate 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 17.5h， 生成 2,2,2-trichloroethyl [4-(2,4,6-trifluorophenyl)-1,2-benzoxazol-3-yl]carbamate
  参考文献：
  名称：

  WO2024095133A1

  摘要：

  公开号：
• 作为产物：
  描述：

  2-氟-6-溴苯腈 在 potassium tert-butylate 作用下， 以 DMF (N,N-dimethyl-formamide) 为溶剂， 反应 3.5h， 生成 4-溴苯并[d]异噁唑-3-胺
  参考文献：
  名称：

  Indazole and benzisoxazole kinase inhibitors

  摘要：

  具有以下化学式的化合物对抑制蛋白酪氨酸激酶具有用处。本发明还公开了制备这些化合物的方法、含有这些化合物的组合物，以及使用这些化合物进行治疗的方法。

  公开号：

  US20040235892A1

文献信息

• [EN] COMPOUNDS<br/>[FR] COMPOSÉS
  申请人：CTXT PTY LTD

  公开号：WO2019243491A1

  公开（公告）日：2019-12-26

  A compound of formula (I), or a pharmaceutical salt thereof.

  式(I)的化合物，或其药用盐。
• Gold(III) or Gold(I)/Lewis-Acid-Catalyzed Substitution/Cyclization/1,2-Migration Reactions of Propargyl Alcohols with 3-Amino-benzo[<i>d</i>]isoxazoles: Synthesis of Pyrimidine Derivatives
  作者：Ali Wang、Mingduo Lu、Xin Xie、Yuanhong Liu

  DOI：10.1021/acs.orglett.2c01011

  日期：2022.4.22

  A straightforward synthesis of pyrimidines via Au(III) or Au(I)/Lewis-acid-catalyzed cascade reactions of propargyl alcohols with 3-amino-benzo[d]isoxazoles is described. The propargyl amine intermediates are readily generated in situ via oxophilic activation of gold(III) or a Lewis acid, which undergo cyclization/1,2-group migration/aromatization to deliver the desired products. Highly selective 1

  描述了通过 Au(III) 或 Au(I)/Lewis 酸催化的炔丙醇与 3-氨基苯并[ d ]异恶唑的级联反应直接合成嘧啶。炔丙基胺中间体很容易通过金 (III) 或路易斯酸的亲氧活化原位生成，其经历环化/1,2-基团迁移/芳构化以提供所需的产物。在大多数情况下观察到高度选择性的 1,2-H 或 -R 1迁移，迁移能力取决于炔丙基的空间和电子特性。
• [EN] INDAZOLE, BENZISOXAZOLE, AND BENZISOTHIAZOLE KINASE INHIBITORS<br/>[FR] INHIBITEURS DE KINASES DE TYPE INDAZOLE, BENZISOXAZOLE ET BENZISOTHIAZOLE
  申请人：ABBOTT LAB

  公开号：WO2004113304A1

  公开（公告）日：2004-12-29

  Compounds having the formula (I) are useful for inhibiting protein tyrosine kinases. The present invention also discloses methods of making the compounds, compositions containing the compounds, and methods of treatment using the compounds.

  具有（I）式的化合物对于抑制蛋白酪氨酸激酶是有用的。本发明还公开了制备该化合物的方法、含有该化合物的组合物以及使用该化合物的治疗方法。
• Indazole, benzisoxazole, and benzisothiazole kinase inhibitors
  申请人：Dai Yujia

  公开号：US20050020603A1

  公开（公告）日：2005-01-27

  Compounds having the formula are useful for inhibiting protein tyrosine kinases. The present invention also discloses methods of making the compounds, compositions containing the compounds, and methods of treatment using the compounds.

  具有公式的化合物对于抑制蛋白酪氨酸激酶很有用。本发明还揭示了制备这些化合物的方法，包含这些化合物的组合物以及使用这些化合物的治疗方法。
• INDAZOLE, BENZISOXAZOLE, AND BENZISOTHIAZOLE KINASE INHIBITORS
  申请人：Dai Yujia

  公开号：US20080076767A1

  公开（公告）日：2008-03-27

  Compounds having the formula are useful for inhibiting protein tyrosine kinases. The present invention also discloses methods of making the compounds, compositions containing the compounds, and methods of treatment using the compounds.

  具有公式的化合物对于抑制蛋白酪氨酸激酶具有用处。本发明还公开了制备这些化合物的方法，含有这些化合物的组合物以及使用这些化合物的治疗方法。