5-溴-1,2-苯并异恶唑 | 837392-65-1

• 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: 5-溴-1,2-苯并异恶唑
• 中文别名: 5-溴-1,2-苯并异噁唑
• 英文名称: 5-bromobenzo[d]isoxazole
• 英文别名: 5-Bromo-1,2-benzisoxazole；5-bromo-1,2-benzoxazole
• CAS: 837392-65-1
• 化学式: C₇H₄BrNO
• 分子量: 198.019
• InChiKey: XAGKLUNARLSYDT-UHFFFAOYSA-N

物化性质

• 沸点：
  276.1±13.0 °C(Predicted)
• 密度：
  1.710±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  10
• 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：
  26
• 氢给体数：
  0
• 氢受体数：
  2

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

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Bromo-1,2-benzisoxazole
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-Bromo-1,2-benzisoxazole
CAS number: 837392-65-1

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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: C7H4BrNO
Molecular weight: 198.0

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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：

  5-溴-1,2-苯并异恶唑 在 potassium phosphate 、 copper(l) iodide 、 N1,N2-二(呋喃-2-基甲基)氧醛酰胺 、 1,3-双(2,6-二-异丙基苯基)咪唑-2-亚基金(I)氯化物 、 potassium carbonate 、 双三氟甲烷磺酰亚胺银盐 作用下， 以 乙醇 、 1,2-二氯乙烷 、 丙酮 为溶剂， 反应 68.17h， 生成
  参考文献：
  名称：

  6H-1,3-恶唑啉-6-酮类化合物及其在治疗注意力缺陷多动障碍药物中的用途

  摘要：

  本发明公开了式I所示的6H‑1,3‑恶唑啉‑6‑酮类化合物或其药学上可接受的盐，通过体外对大鼠脑组织中去甲肾上腺素含量的影响；体内幼年期SHR大鼠ADHD模型开场试验、Y迷宫试验的影响、生理指标的检测；以及对大鼠脑组织神经元损伤修复的影响发现，所述化合物具有良好的降低大鼠脑组织中去甲肾上腺素的含量，能够显著抑制模型鼠的多动行为，提高模型鼠的学习记忆能力，并且能够快速且高效的修复受损的脑神经元；不影响受试大鼠的生长及血压，无躁狂症状出现。

  公开号：

  CN110590692A
• 作为产物：
  描述：

  5-溴水杨醛 在 碳酸氢钠 、 hydroxylamine-O-sulfonic acid 作用下， 以 乙醇 、 二氯甲烷 、 水 为溶剂， 生成 5-溴-1,2-苯并异恶唑
  参考文献：
  名称：

  Thienopyridine and furopyridine 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：

  US20050026944A1

文献信息

• 含咪唑稠合三环类化合物及其应用
  申请人：广州必贝特医药技术有限公司

  公开号：CN107383024B

  公开（公告）日：2018-06-08

  本发明公开了具有式(I)所示结构的含咪唑稠合三环类化合物或者其药学上可接受的盐或者其立体异构体或者其前药分子。该类化合物具有调节IDO1活性的作用，这类化合物通过阻断免疫检查点IDO1，可以增强T细胞激活，用于治疗IDO1介导的免疫抑制，从而能够成为治疗恶性肿瘤的有效药物。与检查点蛋白的抗体药物或其他抗癌药物合用，可以增强抗癌效果。同时也有潜力有效治疗与IDO1异常有关的免疫抑制性疾病，有较大的应用价值。
• Lewis Acid‐Catalyzed [4+2] Annulation between Propargylic Alcohols with Benzo[ <i>d</i> ]isoxazoles
  作者：Ya‐Ping Han、Xue‐Song Li、Zhou Sun、Xin‐Yu Zhu、Ming Li、Xian‐Rong Song、Yong‐Min Liang

  DOI：10.1002/adsc.201700495

  日期：2017.8.17

  An unprecedented copper(II) trifluoromethanesulfonate‐catalyzed [4+2] cascade annulation of propargylic alcohols with benzo[d]isoxazoles proceeds through a sequential ring opening/Meyer–Schuster rearrangement/intermolecular cyclization. This protocol, which tolerates a broad variety of functional groups, offers a versatile, modular and atom‐economical access to a new class of fascinating quinoline

  前所未有的三氟甲磺酸铜（II）催化的炔丙醇与苯并[ d ]异恶唑的级联环化反应通过顺序开环/ Meyer-Schuster重排/分子间环化来进行。该方案可耐受多种官能团，在温和条件下以高收率提供了一种通用的，模块化的，原子经济的途径来获得新型迷人的喹啉衍生物。转换可以有效地放大到克级，从而突出了此方法的综合效用。
• [EN] GLUCOSYLCERAMIDE SYNTHASE INHIBITORS FOR THE TREATMENT OF DISEASES<br/>[FR] INHIBITEURS DE LA GLUCOSYLCÉRAMIDE SYNTHASE POUR LE TRAITEMENT DE MALADIES
  申请人：BIOMARIN PHARM INC

  公开号：WO2015042397A1

  公开（公告）日：2015-03-26

  Described herein are compounds of Formula I, methods of making such compounds, pharmaceutical compositions and medicaments containing such compounds, and methods of using such compounds to treat or prevent diseases or conditions associated with the enzyme glucosylceramide synthase (GCS).

  本文描述了一种I式化合物，制备这种化合物的方法，含有这种化合物的药物组合物和药物，以及使用这种化合物治疗或预防与葡萄糖酰胺合成酶（GCS）相关的疾病或症状的方法。
• Gold-Catalyzed Michael-Type Reactions and [4 + 2]-Annulations between Propiolates and 1,2-Benzisoxazoles with Ester-Directed Chemoselectivity
  作者：Yashwant Bhaskar Pandit、Rajkumar Lalji Sahani、Rai-Shung Liu

  DOI：10.1021/acs.orglett.8b02663

  日期：2018.11.2

  This work reports gold-catalyzed reactions between 1,2-benzisoxazoles and propiolate derivatives with ester-controlled chemoselectivity. For ethyl propiolates 1′, their gold-catalyzed reactions afforded Michael-type products 4, whereas tert-butyl propiolates 1 preferably underwent [4 + 2]-annulations, further yielding 6H-1,3-oxazin-6-one derivatives 3.

  这项工作报告了1，2-苯并恶唑与丙酸酯衍生物之间的金催化反应，并具有酯控制的化学选择性。对于丙酸乙酯1'，其金催化的反应得到迈克尔型产物4，而丙酸叔丁酯1优选经历[4 + 2]环化，进一步产生6 H -1,3-恶嗪-6-一衍生物3。
• An efficient synthesis of oxazolines <i>via</i> a cascade reaction between azaoxyallyl cations and 1,2-benzisoxazoles
  作者：Li Sun、Yi Liu、Yankai Wang、Yuanyuan Li、Zhiwen Liu、Tao Lu、Wenhai Li

  DOI：10.1039/c9ob01366k

  日期：——

  A formal [3 + 2] cycloaddition reaction between the C and O terminals of azaoxyallyl cations formed in situ and 1,2-benzisoxazoles has been realized. This one-pot cycloaddition method provided an effective and practical pathway to synthesize oxazoline in good yields under mild conditions. The title products exhibited unique fluorescence properties.

  已经实现了在原位形成的氮杂烯丙基阳离子的C和O末端与1,2-苯并恶唑之间的正式[3 + 2]环加成反应。这种一锅法环加成法为在温和条件下以高收率合成恶唑啉提供了有效而实用的途径。标题产物表现出独特的荧光性质。