6-氯-(9ci)-1,2-苯异噁唑-3-胺 | 89692-53-5

• 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: 6-氯-(9ci)-1,2-苯异噁唑-3-胺
• 中文别名: 6-氯-1,2-苯异噁唑-3-胺；6-氯苯并[D]异恶唑-3-氨基
• 英文名称: 3-amino-6-chloro-1,2-benzisoxazole
• 英文别名: 6-chlorobenzo[d]isoxazol-3-amine；6-chloro-benz[d]isoxazol-3-ylamine；6-Chlor-benz[d]isoxazol-3-ylamin；6-chloro-benzo[d]isoxazol-3-ylamine；6-Chlor-3-amino-benzisoxazol；6-chloro-1,2-benzoxazol-3-amine
• CAS: 89692-53-5
• 化学式: C₇H₅ClN₂O
• mdl: MFCD09055056
• 分子量: 168.583
• InChiKey: VUMFEESWELAKKV-UHFFFAOYSA-N

物化性质

• 熔点：
  135 °C
• 沸点：
  122-125 °C(Press: 0.01 Torr)
• 密度：
  1.481±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 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
• 储存条件：
  存储条件：2-8°C，避光保存，在惰性气体环境中存放。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 6-Chloro-1,2-benzoxazol-3-amine
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: 6-Chloro-1,2-benzoxazol-3-amine
CAS number: 89692-53-5

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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: C7H5ClN2O
Molecular weight: 168.6

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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 chloride.

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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：

  6-氯-(9ci)-1,2-苯异噁唑-3-胺 、 6-cyano-2,2-dimethylchromene-3,4-epoxide 生成 (3S,4R)-4-(6-chlorobenzo[d]isoxazol-3-ylamino)-3-hydroxy-2,2-dimethylchroman-6-carbonitrile
  参考文献：
  名称：

  NOVEL BENZOPYRAN DERIVATIVES AS POTASSIUM CHANNEL OPENERS

  摘要：

  本发明涉及新型苯并吡喃衍生物，含有它们的制药组合物以及它们在治疗与钾通道相关的疾病中的应用。

  公开号：

  US20070072832A1
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 硫酸 作用下， 生成 6-氯-(9ci)-1,2-苯异噁唑-3-胺
  参考文献：
  名称：

  Lindemann; Cissee, Journal fur praktische Chemie (Leipzig 1954), 1929, vol. <2> 122, p. 243

  摘要：

  DOI：

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。
• Substituted (pyridinylamino)-indoles
  申请人：Hoechst-Roussel Pharmaceuticals Incorporated

  公开号：US05328920A1

  公开（公告）日：1994-07-12

  There are disclosed various compounds of the formula below, ##STR1## where R, R.sub.1, W, X, Y and Z are as defined in the specification; which are useful for alleviating various memory dysfunctions such as Alzheimer's disease, as modulators of neurotransmitter functions such as serotonergic and adrenergic, and as such are useful as antidepressants, anxiolytics, atypical antipsychotics, antiemetics, and for the treatment of personality disorders such as obsessive compulsive disorder.

  下面公式中披露了各种化合物，##STR1## 其中R、R.sub.1、W、X、Y和Z的定义如规范中所述；这些化合物对于缓解各种记忆功能障碍（如阿尔茨海默病）、作为神经递质功能的调节剂（如5-羟色胺和肾上腺素），以及作为抗抑郁药、抗焦虑药、非典型抗精神病药、止吐药，以及用于治疗强迫性障碍等人格障碍方面是有用的。
• [EN] AMINOBENZISOXAZOLE COMPOUNDS AS AGONISTS OF A7-NICOTINIC ACETYLCHOLINE RECEPTORS<br/>[FR] COMPOSÉS D'AMINOBENZISOXAZOLE EN TANT QU'AGONISTES DES RÉCEPTEURS DE L'ACÉTYLCHOLINE Α7-NICOTINIQUE
  申请人：FORUM PHARMACEUTICALS INC

  公开号：WO2016201096A1

  公开（公告）日：2016-12-15

  The present invention relates to novel aminobenzisoxazole compounds, and pharmaceutical compositions of the same, that are suitable as agonists or partial agonists of ot7-nAChR, and methods of preparing these compounds and compositions, and the use of these compounds and compositions in methods of maintaining, treating and/or improving cognitive function. In particular, methods of administering the compound or composition to a patient in need thereof, for example a patient with a cognitive deficiency and/or a desire to enhance cognitive function, that may derive a benefit therefrom.

  本发明涉及新型氨基苯并异噁唑化合物及其药物组合物，适用作ot7-nAChR的激动剂或部分激动剂，以及制备这些化合物和组合物的方法，以及利用这些化合物和组合物在维持、治疗和/或改善认知功能的方法。具体而言，本发明涉及将该化合物或组合物用于需要的患者的给药方法，例如认知功能缺陷和/或希望增强认知功能的患者，可能从中获益。
• [EN] GEMINAL SUBSTITUTED AMINOBENZISOXAZOLE COMPOUNDS AS AGONISTS OF α7-NICOTINIC ACETYLCHOLINE RECEPTORS<br/>[FR] COMPOSÉS D'AMINOBENZISOXAZOLE À SUBSTITUTION GÉMINALE UTILISÉS EN TANT QU'AGONISTES DE RÉCEPTEURS DE L'ACÉTYLCHOLINE Α7-NICOTINIQUE
  申请人：FORUM PHARMACEUTICALS INC

  公开号：WO2017027600A1

  公开（公告）日：2017-02-16

  The present invention relates to novel geminal substituted aminobenzisoxazole compounds, and pharmaceutical compositions of the same, that are suitable as agonists or partial agonists of α7- nAChR, and methods of preparing these compounds and compositions, and the use of these compounds and compositions in methods of maintaining, treating and/or improving cognitive function. In particular, methods of administering the compound or composition to a patient in need thereof, for example a patient with a cognitive deficiency and/or a desire to enhance cognitive function, that may derive a benefit therefrom.

  本发明涉及新型的双取代氨基苯并异噁唑化合物，以及适用作α7- nAChR激动剂或部分激动剂的药物组合物，以及制备这些化合物和组合物的方法，以及在维持、治疗和/或改善认知功能的方法中使用这些化合物和组合物，特别是将该化合物或组合物用于需要的患者的给药方法，例如患有认知缺陷和/或希望增强认知功能的患者，可能从中获益。
• Novel one-pot cyclization of ortho substituted benzonitriles to 3-amino-1,2-benzisoxazoles
  作者：M.G. Palermo

  DOI：10.1016/0040-4039(96)00425-x

  日期：1996.4

  (iii), from ortho substituted benzonitriles (i), is described. The synthesis likely involves a SnAr reaction of an activated ortho halo or nitro group by a hydroxamate anion, followed by an intra-molecular ring closure. 3-Amino-1,2-benzisoxazoles (iii) can be generated quickly in comparable or superior yields via this one-pot procedure when compared to other methods.1,2 Reaction parameters and conditions

  描述了一种由邻位取代的苄腈（i）合成的3-氨基-1,2-苯并恶唑（iii）的新型一锅法。合成可能涉及活化的SNAR反应邻由异羟肟酸阴离子卤素或硝基，随后分子内闭环。与其他方法相比，通过这种一锅法可以快速生成3-氨基-1,2-苯并恶唑（iii），产量可比或更高。1,2给出了反应参数和条件。