4-(4-乙酰基哌嗪磺酰基)溴苯 | 486422-26-8

• 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-乙酰基哌嗪磺酰基)溴苯
• 英文名称: 1-[4-(4-bromo-benzenesulfonyl)-piperazin-1-yl]-ethanone
• 英文别名: 1-(4-bromo-benzene-sulfonyl)-4-acetyl-piperazine；4-(4-Acetylpiperazinosulfonyl)bromobenzene；1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethanone
• CAS: 486422-26-8
• 化学式: C₁₂H₁₅BrN₂O₃S
• mdl: MFCD09761794
• 分子量: 347.233
• InChiKey: NBKDNKGVTSTVQZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  66.1
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2935009090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(4-Acetylpiperazinosulfonyl)bromobenzene
Synonyms: 1-(4-(4-Bromophenylsulfonyl)piperazin-1-yl)ethanone

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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-Acetylpiperazinosulfonyl)bromobenzene
CAS number: 486422-26-8

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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: C12H15BrN2O3S
Molecular weight: 347.2

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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：

  zinc(II) cyanide 、 4-(4-乙酰基哌嗪磺酰基)溴苯 在 C₁₂H₁₀N^(1-)*CH₃O₃S^(1-)*Pd⁽²⁺⁾*C₃₉H₃₂OP₂ 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 20.0h， 以92%的产率得到4-(4-Acetylpiperazin-1-yl)sulfonylbenzonitrile
  参考文献：
  名称：

  胶束介质中芳基/杂芳基卤化物的后期Pd催化氰化

  摘要：

  描述了一种新技术，该技术可使高度复杂的分子以及各种具有敏感官能团的芳基和杂芳基卤化物在后期以Pd催化的Pd催化氰化。这些反应在由可商购和廉价的表面活性剂形成的含水纳米胶束中有效。促进药物合成和发现的意义是显而易见的。

  DOI：

  10.1002/cctc.202001742
• 作为产物：
  描述：

  乙酸酐 、 1-(4-溴苯基磺酰基)哌嗪 在 吡啶 、 4-二甲氨基吡啶 作用下， 反应 18.0h， 生成 4-(4-乙酰基哌嗪磺酰基)溴苯
  参考文献：
  名称：

  WO2007/39581

  摘要：

  公开号：

文献信息

• [EN] IMIDAZOPYRIDINE-DERIVATIVES AS INDUCIBLE NO-SYNTHASE INHIBITORS<br/>[FR] DERIVES IMIDAZOPYRIDINE SERVANT D'INHIBITEURS DE NO-SYNTHASE INDUCTIBLE
  申请人：ALTANA PHARMA AG

  公开号：WO2005030770A1

  公开（公告）日：2005-04-07

  The compounds of formula (I) in which R1, R2, R3, R4, R5 and A have the meanings as given in the description are novel effective iNOS inhibitors.

  式（I）中R1、R2、R3、R4、R5和A的化合物具有描述中给出的含义，是新颖有效的iNOS抑制剂。
• Arylamines for the treatment of conditions associated with gsk-3
  申请人：Berg Stefan

  公开号：US20060052396A1

  公开（公告）日：2006-03-09

  The present invention relates to new compounds of formula (I) wherein Z, Y, X, P, Q, R, R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , R 8 , R 9 , R 10 , R 11 , R 12 , A, m and n are defined as in any one of claims 1 to 3, a process for their preparation and new intermediates prepared therein, pharmaceutical formulations containing said therapeutically active compounds and to the use of said active compounds for the treatment of conditions associated with glycogens synthase kinase-3 (GSK3).

  本发明涉及具有公式（I）的新化合物，其中Z、Y、X、P、Q、R、R1、R2、R3、R4、R5、R6、R7、R8、R9、R10、R11、R12、A、m和n的定义如权利要求1至3中的任意一项，以及制备它们的过程和其中制备的新中间体，含有所述治疗活性化合物的制药配方以及使用所述活性化合物治疗与糖原合酶激酶-3（GSK3）相关的疾病的方法。
• Imidazopyridine-derivatives as inducible no-synthase inhibitors
  申请人：Ulrich Wolf-Ruediger

  公开号：US20060293302A1

  公开（公告）日：2006-12-28

  The compounds of Formula (I) in which R1, R2, R3, R4, R5 and A have the meanings as given in the description are novel effective iNOS inhibitors.

  式（I）中R1、R2、R3、R4、R5和A的含义如说明书所述，这些化合物是新颖有效的iNOS抑制剂。
• IMIDAZOPYRIDINE-DERIVATIVES AS INDUCIBLE NO-SYNTHASE INHIBITORS
  申请人：ULRICH Wolf-Ruediger

  公开号：US20100216790A1

  公开（公告）日：2010-08-26

  The compounds of formula (I) In which R1, R2, R3, R4, R5 and A have the meanings as given in the description are novel effective iNOS inhibitors.

  式（I）化合物中，其中R1，R2，R3，R4，R5和A的含义如描述中所述，是新颖有效的iNOS抑制剂。
• WO2007/39581
  申请人：——

  公开号：——

  公开（公告）日：——