3-胺基-5-溴苯并[D]异噁唑 | 455280-00-9

• 物质功能分类: 有机原料 - 氨基化合物
• 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: 3-胺基-5-溴苯并[D]异噁唑
• 中文别名: 5-溴苯并[D]异噁唑-3-胺；5-溴苯并[d]异恶唑-3-基胺；3-胺基-5-溴苯并[D]异唑
• 英文名称: 5-bromobenzo[d]isoxazol-3-amine
• 英文别名: 5-Bromobenzo[d]isoxazol-3-ylamine；5-bromo-1,2-benzoxazol-3-amine
• CAS: 455280-00-9
• 化学式: C₇H₅BrN₂O
• 分子量: 213.033
• InChiKey: BGMYWBQEKIMHGU-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

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  存储条件：2-8°C，避光，惰性气体保护。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Bromobenzo[d]isoxazol-3-ylamine
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-Bromobenzo[d]isoxazol-3-ylamine
CAS number: 455280-00-9

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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: 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：

  3-胺基-5-溴苯并[D]异噁唑 在 4-二甲氨基吡啶 、 四(三苯基膦)钯 、 sodium carbonate 、 potassium carbonate 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 水 、 二甲基亚砜 为溶剂， 反应 50.0h， 生成
  参考文献：
  名称：

  在啮齿类疼痛模型中发现具有功效的Na V 1.7异构体选择性抑制剂的芳基磺酰胺类药物

  摘要：

  我们报告了一系列新型的芳基磺酰胺类化合物，它们可作为人类钠通道hNa V 1.7的纳摩尔强效，亚型选择性抑制剂。描述了这些抑制剂的优化。我们旨在提高针对hNa V 1.7的效力，同时将脱靶安全隐患降至最低，并生成化合物3。该剂在急性和炎性疼痛的啮齿动物模型中表现出显着的镇痛作用，并证明与Na V 1.7的电压传感器结构域4的结合导致体内的镇痛作用。我们的发现证实了hNa V 1.7作为治疗疼痛的药物靶标的重要性。

  DOI：

  10.1021/acsmedchemlett.5b00447
• 作为产物：
  描述：

  5-Bromo-2-((propan-2-ylideneamino)oxy)benzonitrile 以 盐酸 、 三氟乙酸 为溶剂， 反应 16.0h， 以to give 5-bromobenzo[d]isoxazol-3-amine (324 mg, 76% yield)的产率得到3-胺基-5-溴苯并[D]异噁唑
  参考文献：
  名称：

  AMINOTRIAZOLOPYRIDINES, COMPOSITIONS THEREOF, AND METHODS OF TREATMENT THEREWITH

  摘要：

  本文提供了公式（I）的杂环芳基化合物：其中R1和R2如本文所定义，包含有效量的杂环芳基化合物的组合物以及用于治疗或预防炎症性疾病或癌症以及通过抑制激酶或激酶途径可治疗或预防的疾病的方法，包括向需要的受体中施用有效量的杂环芳基化合物。

  公开号：

  US20130005707A1
• 作为试剂：
  描述：

  乙酰氧肟酸 、 N,N-二甲基甲酰胺 、 potassium tert-butylate 、 2-氟-5-溴苯腈 在 3-胺基-5-溴苯并[D]异噁唑 、 Sodium sulfate-III 、 乙酸乙酯 、 hexanes 作用下， 以 Brine 、 二氯甲烷 为溶剂， 反应 33.0h， 以to afford the title compound (4.59 g, 62%) as a colorless solid的产率得到3-胺基-5-溴苯并[D]异噁唑
  参考文献：
  名称：

  Hepatitis C virus inhibitors

  摘要：

  本披露涉及规范中定义的公式（I）的新化合物和包含这些新化合物的组合物。这些化合物是有用的抗病毒剂，特别是在抑制由丙型肝炎病毒（HCV）编码的NS5A蛋白的功能方面。因此，该披露还涉及使用这些新化合物或包含这些新化合物的组合物的方法治疗与HCV相关的疾病或病况。

  公开号：

  US08211928B2

文献信息

• [EN] HEPATITIS C VIRUS INHIBITORS<br/>[FR] INHIBITEURS DU VIRUS DE L'HÉPATITE C
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2010138488A1

  公开（公告）日：2010-12-02

  This disclosure concerns novel compounds of Formula (I) as defined in the specification and compositions comprising such novel compounds. These compounds are useful antiviral agents, especially in inhibiting the function of the NS5A protein encoded by Hepatitis C virus (HCV). Thus, the disclosure also concerns a method of treating HCV related diseases or conditions by use of these novel compounds or a composition comprising such novel compounds.

  本公开涉及规范中定义的Formula (I)的新化合物以及包含这些新化合物的组合物。这些化合物是有用的抗病毒剂，特别是在抑制由丙型肝炎病毒（HCV）编码的NS5A蛋白的功能方面。因此，本公开还涉及通过使用这些新化合物或包含这些新化合物的组合物来治疗HCV相关疾病或症状的方法。
• [EN] COMBINATION OF KINASE INHIBITORS AND USES THEREOF<br/>[FR] COMBINAISON D'INHIBITEURS DE KINASE ET SES UTILISATIONS
  申请人：INTELLIKINE LLC

  公开号：WO2014151147A1

  公开（公告）日：2014-09-25

  The present invention provides for a method for treating a disease condition associated with PI3-kinase a and/or mTOR in a subject. In another aspect, the invention provides for a method for treating a disease condition associated with PI3-kinase a and/or mTOR in a subject. In yet another aspect, a method of inhibiting phosphorylation of both Akt (S473) and Akt (T308) in a cell is set forth. The present invention also provides a pharmaceutical kit effective for treating a disease condition associated with PI3 -kinase α and/or mTOR in a subject.

  本发明提供了一种治疗与受体内PI3-激酶α和/或mTOR相关的疾病状况的方法。另一方面，该发明提供了一种治疗与受体内PI3-激酶α和/或mTOR相关的疾病状况的方法。在另一个方面，提出了一种抑制细胞内Akt（S473）和Akt（T308）磷酸化的方法。本发明还提供了一种有效治疗与受体内PI3-激酶α和/或mTOR相关的疾病状况的药物套装。
• [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。
• [EN] BIARYL ETHER SULFONAMIDES AND THEIR USE AS THERAPEUTIC AGENTS<br/>[FR] BIARYLÉTHERSULFONAMIDES ET LEUR UTILISATION EN TANT QU'AGENTS THÉRAPEUTIQUES
  申请人：XENON PHARMACEUTICALS INC

  公开号：WO2013064984A1

  公开（公告）日：2013-05-10

  This invention is directed to biaryl ether sulfonamides, or pharmaceutically acceptable salts, solvates or prodrugs thereof, for the treatment and/or prevention of sodium channel-mediated diseases or conditions, such as pain.

  这项发明涉及联苯醚磺酰胺，或其药用可接受的盐、溶剂合物或前药，用于治疗和/或预防钠通道介导的疾病或症状，如疼痛。
• COMBINATION PHARMACEUTICAL COMPOSITIONS AND USES THEREOF
  申请人：Liu Yi

  公开号：US20140357651A1

  公开（公告）日：2014-12-04

  The present invention provides for methods and pharmaceutical compositions for treating proliferative disorders. In one aspect, the method comprises administration of two cell-cycle suppressors having a synergistic effect. In another aspect, two cell-cycle suppressors having a synergistic effect are provided in a pharmaceutical composition.

  本发明提供了用于治疗增殖性疾病的方法和药物组合物。在一个方面，该方法包括给予具有协同作用的两种细胞周期抑制剂。在另一个方面，一种药物组合物中提供了具有协同作用的两种细胞周期抑制剂。