4-(4-BOC-哌嗪磺酰基)溴苯 | 259808-63-4

• 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: 4-(4-BOC-哌嗪磺酰基)溴苯
• 中文别名: 叔-丁基4-(4-溴苯磺酰)哌嗪-1-羧酸酯
• 英文名称: tert-butyl 4-((4-bromophenyl)sulfonyl)piperazine-1-carboxylate
• 英文别名: 4-(4-BOC-piperazinosulfonyl)bromobenzene；tert-butyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate
• CAS: 259808-63-4
• 化学式: C₁₅H₂₁BrN₂O₄S
• 分子量: 405.313
• InChiKey: AQKVPXFKSGCQHL-UHFFFAOYSA-N

物化性质

• 沸点：
  486.7±55.0 °C(Predicted)
• 密度：
  1.451±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  75.3
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 海关编码：
  2935009090
• 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: 4-(4-BOC-piperazinosulfonyl)bromobenzene
Synonyms: tert-Butyl 4-(4-bromophenylsulfonyl)piperazine-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: 4-(4-BOC-piperazinosulfonyl)bromobenzene
CAS number: 259808-63-4

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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.
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: C15H21BrN2O4S
Molecular weight: 405.3

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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：

  4-(4-BOC-哌嗪磺酰基)溴苯 在 二氯甲烷 、 碳酸氢钠 、 magnesium sulfate 作用下， 以 二氯甲烷 、 三氟乙酸 为溶剂， 反应 16.0h， 以to yield the product as a white solid (329 mg, 88%)的产率得到1-(4-溴苯基磺酰基)哌嗪
  参考文献：
  名称：

  Modulators of ATP-Binding Cassette transporters

  摘要：

  本发明涉及ATP结合盒（“ABC”）转运蛋白或其片段的调节剂，包括囊性纤维化跨膜传导调节因子（“CFTR”），以及这些调节剂的组合物和使用它们的方法。本发明还涉及使用这些调节剂治疗ABC转运蛋白介导的疾病的方法。

  公开号：

  US20050059687A1
• 作为产物：
  描述：

  4-溴苯磺酰氯 、 N-Boc-哌嗪 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 4-(4-BOC-哌嗪磺酰基)溴苯
  参考文献：
  名称：

  首次发现含有磺酰胺部分作为抗病毒剂的咪唑并[1,2-a]吡啶介离子化合物

  摘要：

  中离子化合物及其类似物作为抗植物病毒剂的应用仍未探索。这是在这个问题上对介离子化合物的抗病毒活性的首次评估。我们的研究涉及设计和合成一系列含有磺酰胺部分的新型咪唑并[1,2- a ]吡啶介离子化合物，并评估它们对马铃薯病毒 Y (PVY) 的抗病毒活性。化合物A33在三维定量构效关系（3D-QSAR）模型分析的基础上进行了评估，在 500 mg/L 时对 PVY 表现出良好的治疗、保护和灭活活性效果，分别高达 51.0、62.0 和 82.1%，分别高于商业宁南霉素（NNM，分别为 47.2、50.1 和 81.4%）。值得注意的是，防御酶活性和蛋白质组学结果表明，化合物A33可以通过激活防御酶的活性来增强防御反应，诱导烟草的糖酵解/糖异生途径抵抗PVY感染。因此，我们的研究表明化合物A33可用作潜在的病毒抑制剂。

  DOI：

  10.1021/acs.jafc.2c01813

文献信息

• Tetra-arylborate lipophilic anions as targeting groups
  作者：Kishore K. Gaddale Devanna、Justyna M. Gawel、Tracy A. Prime、Filip Cvetko、Cristiane Benincá、Stuart T. Caldwell、Alexander Negoda、Andrew Harrison、Andrew M. James、Evgeny V. Pavlov、Michael P. Murphy、Richard C. Hartley

  DOI：10.1039/d0cc07924c

  日期：——

  TPB lipophilic anions deliver cargoes to lysosomes and are excluded from mitochondria.

  TPB疏水性阴离子将货物运送到溶酶体，并被排除在线粒体之外。
• [EN] MERTK DEGRADERS AND USES THEREOF<br/>[FR] AGENTS DE DÉGRADATION DE MERTK ET LEURS UTILISATIONS
  申请人：KYMERA THERAPEUTICS INC

  公开号：WO2020010210A1

  公开（公告）日：2020-01-09

  The present invention provides compounds, compositions thereof, and methods of using the same.

  本发明提供了化合物、其组合物以及使用相同的方法。
• IRAK DEGRADERS AND USES THEREOF
  申请人：Kymera Therapeutics, Inc.

  公开号：US20190192668A1

  公开（公告）日：2019-06-27

  The present invention provides compounds, compositions thereof, and methods of using the same.

  本发明提供了化合物、其组合物以及使用这些化合物的方法。
• [EN] NAPHTHYLACETIC ACIDS<br/>[FR] ACIDES NAPHTYLACÉTIQUES
  申请人：HOFFMANN LA ROCHE

  公开号：WO2010055005A1

  公开（公告）日：2010-05-20

  The invention is concerned with the compounds of formula (I) and pharmaceutically acceptable salts and esters thereof, wherein X, Q, and R1-R6 are defined in the detailed description and claims. In addition, the present invention relates to methods of manufacturing and using the compounds of formula (I) as well as pharmaceutical compositions containing such compounds. The compounds of formula (I) are antagonists or partial agonists at the CRTH2 receptor and may be useful in treating diseases and disorders associated with that receptor such as asthma.

  本发明涉及式(I)的化合物以及药用可接受的盐和酯，其中X、Q和R1-R6在详细描述和权利要求中定义。此外，本发明还涉及制造和使用式(I)化合物的方法，以及包含此类化合物的药物组合物。式(I)的化合物是CRTH2受体的拮抗剂或部分激动剂，可用于治疗与该受体相关的疾病和失调，如哮喘。
• 靶向GSK3α/β降解剂的制备及其医药用途
  申请人：中国药科大学

  公开号：CN113248473B

  公开（公告）日：2022-02-18

  本发明公开了靶向GSK3α/β降解剂的制备及其医药用途。包含结构如通式(Ⅰ)和(Ⅱ)所示的化合物或其药学上可接受的盐，其中，R选自Cl和I，m选自2，3，4，5和6，n选自1，2，4。本发明提供了一种新型的靶向GSK3α/β的降解剂，本发明所公示化合物能够有效的靶向降解细胞GSK3α/β，可作为阿尔兹海默病或者其他GSK3蛋白相关疾病的治疗剂。