3-(4-溴苯磺酰基)-氮杂啶-1-羧酸叔丁酯 | 887593-59-1

• 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-(4-溴苯磺酰基)-氮杂啶-1-羧酸叔丁酯
• 中文别名: N-BOC-3-(4-溴苯磺酰基)-氮杂环丁烷
• 英文名称: tert-butyl 3-((4-bromophenyl)sulfonyl)azetidine-1-carboxylate
• 英文别名: tert-butyl 3-(4-bromophenyl)sulfonylazetidine-1-carboxylate
• CAS: 887593-59-1
• 化学式: C₁₄H₁₈BrNO₄S
• 分子量: 376.271
• InChiKey: GBYNEEZSXKSQCS-UHFFFAOYSA-N

物化性质

• 沸点：
  486.9±45.0 °C(Predicted)
• 密度：
  1.489±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  72.1
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2933990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: N-BOC-3-[(4-Bromobenzene)sulfonyl]azetidine
Synonyms: tert-Butyl 3-[(4-bromobenzene)sulfonyl]azetidine-1-carboxylate

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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: N-BOC-3-[(4-Bromobenzene)sulfonyl]azetidine
CAS number: 887593-59-1

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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: C14H18BrNO4S
Molecular weight: 376.3

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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, sulfur oxides.

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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-(4-溴苯磺酰基)-氮杂啶-1-羧酸叔丁酯 在 盐酸 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 4.0h， 生成 3-((4-bromophenyl)sulfonyl)azetidine hydrochloride
  参考文献：
  名称：

  [EN] RIPK1 INHIBITORS AND METHODS OF USE
  [FR] INHIBITEURS DE RIPK1 ET PROCÉDÉS D'UTILISATION

  摘要：

  本文描述的是化合物的结构式（I）或其药用可接受的盐。式（I）化合物作为RIPK1抑制剂，可用于预防、治疗或作为RIPK1相关疾病的治疗剂。

  公开号：

  WO2021252307A1
• 作为产物：
  描述：

  1-Boc-3-溴氮杂丁烷 在 oxone 、 potassium carbonate 作用下， 以 甲醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 32.0h， 生成 3-(4-溴苯磺酰基)-氮杂啶-1-羧酸叔丁酯
  参考文献：
  名称：

  [EN] COMPOUNDS AND METHODS OF USE THEREOF AS ANTIBACTERIAL AGENTS
  [FR] COMPOSÉS ET LEURS PROCÉDÉS D'UTILISATION EN TANT QU'AGENTS ANTIBACTÉRIENS

  摘要：

  揭示了化合物的二氢异噁唑的化学式(I)及其在药学上可接受的盐，其中A、E和R1如本文所定义。还披露了包含至少一种这些二氢异噁唑化合物的组合物，用于抑制分枝杆菌细胞生长的方法，以及一种治疗结核分枝杆菌引起的分枝杆菌感染的方法，包括给予这些二氢异噁唑化合物和/或其药学上可接受的盐的治疗有效量，或包含这种化合物和/或盐的组合物。

  公开号：

  WO2021000684A1

文献信息

• [EN] TrkA KINASE INHIBITORS, COMPOSITIONS AND METHODS THEREOF<br/>[FR] INHIBITEURS DE LA KINASE TRKA, COMPOSITIONS EN CONTENANT ET MÉTHODES ASSOCIÉES
  申请人：MERCK SHARP & DOHME

  公开号：WO2016054807A1

  公开（公告）日：2016-04-14

  The present invention is directed to substituted indole compounds of formula (I) which are tropomyosin-related kinase (Trk) family protein kinase inhibitors, and hence are useful in the treatment of pain, inflammation, cancer, restenosis, atherosclerosis, psoriasis, thrombosis, adisease, disorder, injury, or malfunction relating to dysmyelination or demyelination or a disease or disorder associated with abnormal activities of nerve growth factor (NGF) receptor TrkA.

  本发明涉及式(I)的取代吲哚化合物，它们是肌动蛋白相关激酶（Trk）家族蛋白激酶抑制剂，因此在治疗与神经生长因子（NGF）受体TrkA异常活动相关的疼痛、炎症、癌症、再狭窄、动脉粥样硬化、牛皮癣、血栓形成、疾病、紊乱、损伤或与失髓鞘或脱髓鞘相关的疾病或紊乱方面具有用处。
• [EN] ANTIVIRAL COMPOUNDS<br/>[FR] COMPOSÉS ANTIVIRAUX
  申请人：HOFFMANN LA ROCHE

  公开号：WO2014135495A1

  公开（公告）日：2014-09-12

  The present invention discloses compounds of Formula I: wherein the variables in Formula I are defined as described herein. Also disclosed are pharmaceutical compositions containing such compounds and methods for using the compounds of Formula I in the prevention or treatment of HCV infection.

  本发明公开了化合物的结构式I：其中结构式I中的变量如本文所述。还公开了含有这些化合物的药物组合物，以及使用结构式I中的化合物预防或治疗HCV感染的方法。
• ANTIVIRAL COMPOUNDS
  申请人：HOFFMANN-LA ROCHE INC.

  公开号：US20160000760A1

  公开（公告）日：2016-01-07

  The present invention discloses compounds of Formula I: wherein the variables in Formula I are defined as described herein. Also disclosed are pharmaceutical compositions containing such compounds and methods for using the compounds of Formula I in the prevention or treatment of HCV infection.

  本发明公开了I式化合物：其中I式中的变量如本文所述。还公开了包含这种化合物的药物组合物，以及使用I式化合物在预防或治疗HCV感染方面的方法。
• US9693997B2
  申请人：——

  公开号：US9693997B2

  公开（公告）日：2017-07-04
• [EN] COMPOUNDS AND METHODS OF USE THEREOF AS ANTIBACTERIAL AGENTS<br/>[FR] COMPOSÉS ET LEURS PROCÉDÉS D'UTILISATION EN TANT QU'AGENTS ANTIBACTÉRIENS
  申请人：MERCK SHARP & DOHME

  公开号：WO2021000684A1

  公开（公告）日：2021-01-07

  Disclosed are dihydroisoxazole compounds of Formula (I) and pharmaceutically acceptable salts thereof, wherein A, E, and R 1 are as defined herein. Also disclosed are compositions which comprise at least one of these dihydroisoxazole compounds, methods for inhibiting growth of mycobacterial cells as well as a method of treating mycobacterial infections by Mycobacterium tuberculosis comprising administering a therapeutically effective amount of these dihydroisoxazole compounds and/or a pharmaceutically acceptable salt thereof, or a composition comprising such compound and/or salt.

  揭示了化合物的二氢异噁唑的化学式(I)及其在药学上可接受的盐，其中A、E和R1如本文所定义。还披露了包含至少一种这些二氢异噁唑化合物的组合物，用于抑制分枝杆菌细胞生长的方法，以及一种治疗结核分枝杆菌引起的分枝杆菌感染的方法，包括给予这些二氢异噁唑化合物和/或其药学上可接受的盐的治疗有效量，或包含这种化合物和/或盐的组合物。