1-(4-溴苯基)-4-(甲磺酰基)-哌嗪 | 357647-98-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 中文名称: 1-(4-溴苯基)-4-(甲磺酰基)-哌嗪
• 英文名称: 1-(4-bromophenyl)-4-(methylsulfonyl)piperazine
• 英文别名: 1-(4-bromophenyl)-4-methylsulfonylpiperazine
• CAS: 357647-98-4
• 化学式: C₁₁H₁₅BrN₂O₂S
• 分子量: 319.222
• InChiKey: OYUQGGGGXSYBPY-UHFFFAOYSA-N

物化性质

• 沸点：
  450.7±55.0 °C(Predicted)
• 密度：
  1.60±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  49
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2933599090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-(4-Bromophenyl)-4-(methylsulfonyl)piperazine
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: 1-(4-Bromophenyl)-4-(methylsulfonyl)piperazine
CAS number: 357647-98-4

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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: C11H15BrN2O2S
Molecular weight: 319.2

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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-(4-溴苯基)-4-(甲磺酰基)-哌嗪 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 四(三苯基膦)钯 、 palladium 10% on activated carbon 盐酸 、 氢气 、 potassium acetate 、 potassium carbonate 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 乙二醇二甲醚 、 二氯甲烷 、 乙二醇甲醚 、 水 为溶剂， 50.0 ℃ 、206.85 kPa 条件下， 反应 87.0h， 生成 3-[4-(4-methanesulfonylpiperazin-1-yl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (trans-5-hydroxyadamantan-2-yl)amide
  参考文献：
  名称：

  TROPANE UREA DERIVATIVES, PREPARATION THEREOF AND THERAPEUTIC APPLICATION THEREOF AS MODULATORS OF THE ACTIVITY OF 11BETAHSD1

  摘要：

  本发明涉及一类通式（I）的莨菪脲衍生物，以及它们作为11β-羟基类固醇脱氢酶1型（11βHSD1）活性调节剂的应用。

  公开号：

  US20110294809A1
• 作为产物：
  描述：

  1-(4-溴苯基)哌嗪 、 甲基磺酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以94%的产率得到1-(4-溴苯基)-4-(甲磺酰基)-哌嗪
  参考文献：
  名称：

  发现SAR184841，一种有效且持久的11β-羟基类固醇脱氢酶1型抑制剂，在T2D的病理生理动物模型中具有活性

  摘要：

  从具有活体外作用但具有Cyp 3A4活性的11β-HSD1抑制剂开始，我们获得了一系列新的金刚烷脲，对人和啮齿动物的11β-HSD1酶均显示出有效的抑制作用，没有Cyp 3A4的相互作用，并且经过合理设计可提供较长的时间靶组织中的持久抑制。最终的优化导致SAR184841具有良好的口服药代动力学特性，在2型糖尿病的生理病理模型中显示出体内活性并改善了代谢参数。

  DOI：

  10.1016/j.bmcl.2013.02.018
• 作为试剂：
  描述：

  甲基磺酰氯 、 1-(4-溴苯基)哌嗪 、 三乙胺 、 水 在 水 、 magnesium sulfate 、 1-(4-溴苯基)-4-(甲磺酰基)-哌嗪 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 以to result in 26.2 g of 1-(4-bromophenyl)-4-(methanesulphonyl)piperazine的产率得到1-(4-溴苯基)-4-(甲磺酰基)-哌嗪
  参考文献：
  名称：

  TETRAHYDROQUINOXALINE UREA DERIVATIVES, THEIR PREPARATION AND THEIR THERAPEUTIC APPLICATION

  摘要：

  本发明涉及四氢喹啉脲衍生物，其制备以及其治疗应用。

  公开号：

  US20110009391A1

文献信息

• Piperidinyl-and piperazinyl-sulfonylmethyl hydroxamic acids and their use as protease inhibitors
  申请人：Barta E. Thomas

  公开号：US20050009838A1

  公开（公告）日：2005-01-13

  This invention is directed generally to proteinase (also known as “protease”) inhibitors, and, more particularly, to piperidinyl- and piperazinyl-sulfonylmethyl hydroxamic acids that, inter alia, inhibit matrix metalloproteinase (also known as “matrix metalloprotease” or “MMP”) activity and/or aggrecanase activity. Such hydroxamic acids generally correspond in structure to the following formula: (wherein A 1 , A 2 , Y, E 1 , E 2 , E 3 , and R x are as defined in this specification), and further include salts of such compounds. This invention also is directed to compositions of such hydroxamic acids, intermediates for the syntheses of such hydroxamic acids, methods for making such hydroxamic acids, and methods for treating conditions (particularly pathological conditions) associated with MMP activity and/or aggrecanase activity.

  这项发明通常涉及蛋白酶抑制剂（也称为“蛋白酶”），更具体地涉及对哌啶基和哌嗪基磺酰甲基羟肟酸的抑制作用，其中包括抑制基质金属蛋白酶（也称为“基质金属蛋白酶”或“MMP”）活性和/或聚集素酶活性。这些羟肟酸通常在结构上对应于以下公式： （其中A 1 ，A 2 ，Y，E 1 ，E 2 ，E 3 和R x 如本说明书中所定义），并进一步包括这些化合物的盐。这项发明还涉及这些羟肟酸的组合物，合成这些羟肟酸的中间体，制备这些羟肟酸的方法，以及治疗与MMP活性和/或聚集素酶活性相关的病症（特别是病理性病症）的方法。
• Piperidinyl- and piperazinyl-sulfonylmethyl hydroxamic acids and their use as protease inhibitors
  申请人：McDonald J. Joseph

  公开号：US20050209278A1

  公开（公告）日：2005-09-22

  This invention is directed generally to proteinase (also known as “protease”) inhibitors, and, more particularly, to piperidinyl- and piperazinyl-sulfonylmethyl hydroxamic acids that, inter alia, inhibit matrix metalloproteinase (also known as “matrix metalloprotease” or “MMP”) activity and/or aggrecanase activity. Such hydroxamic acids generally correspond in structure to the following formula: (wherein A 1 , A 2 , Y, E 1 , E 2 , E 3 , and R x are as defined in this specification), and further include salts of such compounds. This invention also is directed to compositions of such hydroxamic acids, intermediates for the syntheses of such hydroxamic acids, methods for making such hydroxamic acids, and methods for treating conditions (particularly pathological conditions) associated with MMP activity and/or aggrecanase activity.

  这项发明通常涉及蛋白酶抑制剂（也称为“蛋白酶”），更具体地涉及哌啶基和哌嗪基磺酰甲基羟肟酸，该类化合物在结构上抑制基质金属蛋白酶（也称为“基质金属蛋白酶”或“MMP”）活性和/或聚集素酶活性。这类羟肟酸通常对应以下结构式： （其中A1、A2、Y、E1、E2、E3和Rx如本说明书中所定义），还包括这类化合物的盐。这项发明还涉及这类羟肟酸的组合物、合成这类羟肟酸的中间体、制备这类羟肟酸的方法，以及治疗与MMP活性和/或聚集素酶活性相关的疾病（特别是病理性疾病）的方法。
• Compounds
  申请人：——

  公开号：US20020022628A1

  公开（公告）日：2002-02-21

  Compounds of the formula I 1 useful as metalloproteinase inhibitors, especially as inhibitors of MMP 13.

  化合物的化学式I1可作为金属蛋白酶抑制剂，特别是作为MMP 13的抑制剂。
• [EN] IMIDAZOLO-5-YL-2-ANILINOPYRIMIDINES AS AGENTS FOR THE INHIBITION OF CELL PROLIFERATION<br/>[FR] IMIDAZOLO-5-YL-2-ANILINOPYRIMIDINES UTILISES EN TANT QU'AGENTS INHIBITEURS DE LA PROLIFERATION CELLULAIRE
  申请人：ASTRAZENECA AB

  公开号：WO2005075461A1

  公开（公告）日：2005-08-18

  Compounds of the formula (I), wherein variable groups are as defined within and a pharmaceutically acceptable salts and in vivo hydrolysable esters are described. Also described are processes for their preparation and their use as medicaments, particularly medicaments for producing a cell cycle inhibitory (anti cell proliferation) effect in a warm blooded animal, such as man.

  化合物的公式（I），其中变量基团的定义如内部，并描述了药用盐和体内可水解酯。还描述了它们的制备过程以及它们作为药物的用途，特别是作为用于在温血动物（如人）中产生细胞周期抑制（抗细胞增殖）效果的药物。
• [EN] HSD17B13 INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS DE HSD17B13 ET LEURS UTILISATIONS
  申请人：METACRINE INC

  公开号：WO2022072491A1

  公开（公告）日：2022-04-07

  Described herein are compounds that are HSD17B13 inhibitors, methods of making such compounds, pharmaceutical compositions and medicaments comprising such compounds, and methods of using such compounds in the treatment of conditions, diseases, or disorders associated with HSD17B13 activity.

  本文描述了一些HSD17B13抑制剂化合物，制备这些化合物的方法，包括这些化合物的药物组合物和药物，以及使用这些化合物治疗与HSD17B13活性相关的病症、疾病或障碍的方法。