1-(2-溴苯基磺酰基)哌啶 | 951883-98-0

• 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: 1-(2-溴苯基磺酰基)哌啶
• 英文名称: 1-(2-bromobenzenesulfonyl)piperidine
• 英文别名: 1-(2-bromopheylsulfonyl)piperidine；1-((2-Bromophenyl)sulfonyl)piperidine；1-(2-bromophenyl)sulfonylpiperidine
• CAS: 951883-98-0
• 化学式: C₁₁H₁₄BrNO₂S
• mdl: MFCD09800969
• 分子量: 304.208
• InChiKey: QVJWVAUVIDEPPD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.454
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2935009090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
1-(2-Bromophenylsulfonyl)piperidine
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P302+P352: IF ON SKIN: Wash with soap and water
P321: Specific treatment (see on this label)
P405: Store locked up

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Section 3. Composition/information on ingredients.
1-(2-Bromophenylsulfonyl)piperidine
Ingredient name:
CAS number: 951883-98-0

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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.
Storage: Store in closed vessels.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C11H14BrNO2S
Molecular weight: 304.2

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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：

  1-(2-溴苯基磺酰基)哌啶 在 三正丁基氢锡 作用下， 生成 1-(苯磺酰基)哌啶
  参考文献：
  名称：

  环烯磺酰胺的自由基环化伴随磺酰基自由基的β-消除而发生，形成多环亚胺

  摘要：

  环烯磺酰胺的自由基环化以良好的产率提供稳定的双环和三环醛亚胺和酮亚胺。根据前体的结构，发生环化以提供具有五元环、六元环和七元环的稠合亚胺和螺环亚胺。最初的自由基环化产生α-磺酰胺酰基自由基，该自由基经过消除形成亚胺和苯磺酰基自由基。在相关方法中，3，4-二氢喹啉也可以通过N-(2-碘苯磺酰基)四氢异喹啉的自由基易位反应来制备。无论哪种情况，非常稳定的磺酰胺在温和的还原条件下都会裂解形成亚胺（而不是胺）。

  DOI：

  10.1021/ja408387d
• 作为产物：
  描述：

  溴苯 在 氯磺酸 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 12.0h， 生成 1-(2-溴苯基磺酰基)哌啶
  参考文献：
  名称：

  钯催化的脱氢sp3 C ？H键将官能化成烯烃：直接获得N-烯基苯磺酰胺

  摘要：

  钯催化的N-烷基苯磺酰胺的sp 3碳氢键脱氢反应使N-烯基苯磺酰胺的合成变得简单。该反应在以戊二酸酯为碱的容易获得的催化剂下进行，并且在氮和芳烃部分上均允许多种取代基。

  DOI：

  10.1002/adsc.201300795

文献信息

• FLAP MODULATORS
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：US20150259357A1

  公开（公告）日：2015-09-17

  The present invention relates to compounds of Formula (I), or a form thereof, wherein ring A, R 1 , R 2 , R 3 , R 3 ′, L, W, and V are as defined herein, useful as FLAP modulators. The invention also relates to pharmaceutical compositions comprising compounds of Formula (I). Methods of making and using the compounds of Formula (I) are also within the scope of the invention

  本发明涉及式（I）的化合物，或其形式，其中环A，R1，R2，R3，R3'，L，W和V如本文所定义，可用作FLAP调节剂。该发明还涉及包含式（I）化合物的药物组合物。制备和使用式（I）化合物的方法也属于本发明的范围。
• Flap modulators
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：US09079866B2

  公开（公告）日：2015-07-14

  The present invention relates to compounds of Formula (I), or a form thereof, wherein ring A, R1, R2, R3, R3′, L, W, and V are as defined herein, useful as FLAP modulators. The invention also relates to pharmaceutical compositions comprising compounds of Formula (I). Methods of making and using the compounds of Formula (I) are also within the scope of the invention.

  本发明涉及公式(I)的化合物或其形式，其中环A、R1、R2、R3、R3′、L、W和V的定义如本文所述，可用于FLAP调节剂。本发明还涉及包含公式(I)化合物的药物组成物。制备和使用公式(I)化合物的方法也属于本发明的范围。
• Design and Discovery of a Selective Small Molecule κ Opioid Antagonist (2-Methyl-<i>N</i>-((2′-(pyrrolidin-1-ylsulfonyl)biphenyl-4-yl)methyl)propan-1-amine, PF-4455242)
  作者：Patrick R. Verhoest、Aarti Sawant Basak、Vinod Parikh、Matthew Hayward、Gregory W. Kauffman、Vanessa Paradis、Stanton F. McHardy、Stafford McLean、Sarah Grimwood、Anne W. Schmidt、Michelle Vanase-Frawley、Jodi Freeman、Jeffrey Van Deusen、Loretta Cox、Diane Wong、Spiros Liras

  DOI：10.1021/jm2006035

  日期：2011.8.25

  By use of parallel chemistry coupled with physicochemical property design, a series of selective kappa opioid antagonists have been discovered. The parallel chemistry strategy utilized key monomer building blocks to rapidly expand the desired SAR space. The potency and selectivity of the in vitro kappa antagonism were confirmed in the tail-flick analgesia model. This model was used to build an exposure-response relationship between the kappa K-i and the free brain drug levels. This strategy identified 2-methyl-N-((2'-(pyrrolidin-1-ylsulfonyl)biphenyl-4-yl)methyl)propan-1-amine, PF-4455242, which entered phase 1 clinical testing and has demonstrated target engagement in healthy volunteers.
• US9079866B2
  申请人：——

  公开号：US9079866B2

  公开（公告）日：2015-07-14
• US9745328B2
  申请人：——

  公开号：US9745328B2

  公开（公告）日：2017-08-29