1-(5-溴-3-吡啶)基哌嗪 | 412347-30-9

• 物质功能分类: 医药中间体 - 杂环化合物
• 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-(5-溴-3-吡啶)基哌嗪
• 英文名称: 1-(5-bromopyridin-3-yl)piperazine
• 英文别名: 1-(5-bromo-3-pyridyl)piperazine
• CAS: 412347-30-9
• 化学式: C₉H₁₂BrN₃
• 分子量: 242.118
• InChiKey: ACYRDEABHZRABW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  28.2
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090
• 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: 1-(5-Bromopyridin-3-yl)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-(5-Bromopyridin-3-yl)piperazine
CAS number: 412347-30-9

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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: C9H12BrN3
Molecular weight: 242.1

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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.

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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-(5-溴-3-吡啶)基哌嗪 在 N-溴代丁二酰亚胺(NBS) 、 三乙胺 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 3.0h， 生成 4-(5,6-dibromopyridin-3-yl)piperazine-1-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  对烟碱乙酰胆碱受体的alpha4beta2亚型具有亲和力的新配体。合成，受体结合和3D-QSAR建模。

  摘要：

  在以前的计算研究结果的基础上，合成了一系列对烟碱乙酰胆碱受体α4β2亚型具有亲和力的哌嗪，二氮杂pan，重氮azo，重氮杂双环壬烷和重氮杂双环癸烷。使用GRID / GOLPE方法开发了预测性3D-QSAR模型（​​R2 = 0.94，Q2 = 0.83，SDEP = 0.34）。SAR是根据PLS系数的轮廓图和烟碱型乙酰胆碱受体的alpha4beta2亚型的同源性模型来解释的。结果表明，从质子化胺上的氢和从吡啶氮到水分子的氢键以及带有质子化胺的取代基和受体之间的范德华相互作用对于配体亲和力都是重要的。

  DOI：

  10.1021/jm058058h
• 作为产物：
  描述：

  哌嗪 、 3,5-二溴吡啶 反应 100.0h， 以43%的产率得到1-(5-溴-3-吡啶)基哌嗪
  参考文献：
  名称：

  对烟碱乙酰胆碱受体的alpha4beta2亚型具有亲和力的新配体。合成，受体结合和3D-QSAR建模。

  摘要：

  在以前的计算研究结果的基础上，合成了一系列对烟碱乙酰胆碱受体α4β2亚型具有亲和力的哌嗪，二氮杂pan，重氮azo，重氮杂双环壬烷和重氮杂双环癸烷。使用GRID / GOLPE方法开发了预测性3D-QSAR模型（​​R2 = 0.94，Q2 = 0.83，SDEP = 0.34）。SAR是根据PLS系数的轮廓图和烟碱型乙酰胆碱受体的alpha4beta2亚型的同源性模型来解释的。结果表明，从质子化胺上的氢和从吡啶氮到水分子的氢键以及带有质子化胺的取代基和受体之间的范德华相互作用对于配体亲和力都是重要的。

  DOI：

  10.1021/jm058058h

文献信息

• [EN] 5-[(PIPERAZIN-1-YL)-3-OXO-PROPYL]-IMIDAZOLIDINE-2,4-DIONE DERIVATIVES AS ADAMTS INHIBITORS FOR THE TREATMENT OF OSTEOARTHRITIS<br/>[FR] DÉRIVÉS 5-[(PIPÉRAZINE-1-YL) -3-OXO-PROPYL]-IMIDAZOLIDINE -2,4-DIONE COMME INHIBITEURS D'ADAMTS POUR LE TRAITEMENT DE L'ARTHROSE
  申请人：GALAPAGOS NV

  公开号：WO2016102347A1

  公开（公告）日：2016-06-30

  The present invention discloses compounds according to Formula (I), wherein R, R2, R3a, R3b, and Cy are as defined herein. The present invention discloses compounds inhibiting ADAMTS, methods for their production, pharmaceutical compositions comprising the same and methods for the prophylaxis and/or treatment of inflammatory conditions and/or diseases involving degradation of cartilage and/or disruption of cartilage homeostasis.

  本发明公开了根据式(I)的化合物，其中R、R2、R3a、R3b和Cy如本文所定义。本发明公开了抑制ADAMTS的化合物、其制备方法、包含该化合物的药物组合物以及用于预防和/或治疗涉及软骨降解和/或软骨稳态破坏的炎症状况和/或疾病的方法。
• Treatment of affective disorders by the combined action of a nicotinic receptor agonist and a monoaminergic substance
  申请人：——

  公开号：US20040092508A1

  公开（公告）日：2004-05-13

  This invention relates to use of the combined action of a nicotinic acetylcholine receptor agonist and a monoaminergic substance for the treatment of affective disorders, as well as to pharmaceutical compositions comprising these substances and chemical substances for use according to the invention.

  本发明涉及使用尼古丁型乙酰胆碱受体激动剂和单胺类物质的联合作用治疗情感障碍，以及包含这些物质的制药组合物和用于本发明的化学物质。
• TREATMENT OF AFFECTIVE DISORDERS BY THE COMBINED ACTION OF A NICOTINIC RECEPTOR AGONIST AND A MONOAMINERGIC SUBSTANCE
  申请人：Olsen M. Gunnar

  公开号：US20070265241A1

  公开（公告）日：2007-11-15

  This invention relates to use of the combined action of a nicotinic acetylcholine receptor agonist and a monoaminergic substance for the treatment of affective disorders, as well as to pharmaceutical compositions comprising these substances and chemical substances for use according to the invention.

  本发明涉及使用尼古丁型乙酰胆碱受体激动剂和单胺类物质的联合作用治疗情感障碍，以及包含这些物质的药物组合物和用于本发明的化学物质。
• [EN] COMPOUNDS FOR INHIBITING OR DEGRADING ITK, COMPOSITIONS, COMPRISING THE SAME METHODS OF THEIR MAKING AND METHODS OF THEIR USE<br/>[FR] COMPOSÉS DESTINÉS À INHIBER OU DÉGRADER L'ITK, COMPOSITIONS LES COMPRENANT, LEURS PROCÉDÉS DE FABRICATION ET LEURS PROCÉDÉS D'UTILISATION
  申请人：NURIX THERAPEUTICS INC

  公开号：WO2022235715A1

  公开（公告）日：2022-11-10

  Provided herein are compounds for inhibiting and/or degrading IL-2 inducible T-cell kinase (ITK), compositions comprising the compounds, methods of making the same, and methods of their use for treating diseases or disorders including cancer, inflammatory, and autoimmune diseases.

  本文提供了用于抑制和/或降解IL-2诱导T细胞激酶（ITK）的化合物，包括这些化合物的组合物，制备这些化合物的方法，以及使用这些化合物治疗包括癌症、炎症和自身免疫疾病在内的疾病或疾病的方法。
• 5-[(piperazin-l-yl)-3-oxo-propyl]-imidazolidine-2,4-dione derivatives as ADAMTS inhibitors for the treatment of osteoarthritis
  申请人：GALAPAGOS NV

  公开号：US10941117B2

  公开（公告）日：2021-03-09

  The present invention discloses compounds according to Formula I: Wherein R1, R2, R3a, R3b, and Cy are as defined herein. The present invention relates to compounds inhibiting ADAMTS, methods for their production, pharmaceutical compositions comprising the same, and methods of treatment using the same, for the prophylaxis and/or treatment of inflammatory conditions, and/or diseases involving degradation of cartilage and/or disruption of cartilage homeostasis by administering a compound of the invention.

  本发明公开了符合式 I 的化合物： 其中R1、R2、R3a、R3b和Cy如本文所定义。 本发明涉及抑制 ADAMTS 的化合物、其生产方法、包含本发明化合物的药物组合物以及使用本发明化合物进行治疗的方法，通过施用本发明化合物来预防和/或治疗炎症和/或涉及软骨降解和/或破坏软骨稳态的疾病。