5-溴-2-(哌嗪-1-基)嘧啶 | 99931-82-5

• 物质功能分类: 医药中间体 - 嘧啶类化合物
• 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: 5-溴-2-(哌嗪-1-基)嘧啶
• 中文别名: 5-溴-2-(哌嗪-1-YL)嘧啶；5-溴-2-(哌嗪-1)嘧啶
• 英文名称: 1-(5-bromopyrimidin-2-yl)piperazine
• 英文别名: 5-bromo-2-(piperazin-1-yl)pyrimidine；1-(5-Bromo-2-pyrimidinyl)piperazine；5-bromo-2-piperazin-1-ylpyrimidine
• CAS: 99931-82-5
• 化学式: C₈H₁₁BrN₄
• mdl: MFCD01314280
• 分子量: 243.106
• InChiKey: YHWLBBPOKRHVAR-UHFFFAOYSA-N

物化性质

• 熔点：
  77 °C
• 沸点：
  383.4±52.0 °C(Predicted)
• 密度：
  1.515±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  41
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xn,Xi
• 危险类别码：
  R22
• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P301+P312,P302+P352,P304+P340,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温条件下。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Bromo-2-piperazinopyrimidine
Synonyms: 5-Bromo-2-(piperazin-1-yl)pyrimidine

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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: 5-Bromo-2-piperazinopyrimidine
CAS number: 99931-82-5

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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: C8H11BrN4
Molecular weight: 243.1

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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：

  5-溴-2-(哌嗪-1-基)嘧啶 在 palladium 10% on activated carbon 三乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 、 氘 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 tert-butyl 4-oxo-4-(4-(5-(2H)pyrimidin-2-yl)piperazin-1-yl)butylcarbamate
  参考文献：
  名称：

  [EN] DEUTERATED TANDOSPIRONE DERIVATIVES AS 5-HT1A RECEPTOR AGONISTS
  [FR] DÉRIVÉS DEUTÉRÉS DE TANDOSPIRONE CONVENANT COMME AGONISTES DU RÉCEPTEUR 5-HT1A

  摘要：

  本发明涉及公式1的新的氘代衍生物，特别是用于治疗的组合物和方法。

  公开号：

  WO2012016569A1
• 作为产物：
  描述：

  1-(2-嘧啶基)哌嗪 在 溴 、 calcium carbonate 作用下， 以 水 为溶剂， 反应 2.0h， 以80.2%的产率得到5-溴-2-(哌嗪-1-基)嘧啶
  参考文献：
  名称：

  N-取代的环状酰亚胺（1R *，2S *，3R *，4S *）-N- [4- [4-（2-嘧啶基）-1-哌嗪基]丁基] -2,3-双环的合成及抗焦虑活性[2.2.1]庚烷二甲酰亚胺（tandospirone）和相关化合物。

  摘要：

  合成了一系列带有ω-（4-芳基和4-杂芳基-1-哌嗪基）烷基的环状酰亚胺，并在体内测试其抗焦虑活性。还检查了这些化合物的体外结合亲和力的5-HT1A受体位点。讨论了这些系列中的构效关系。这些化合物之一，（1R *，2S *，-3R *，4S *）-N- [4- [4-（4-嘧啶基）-1-哌嗪基]丁基] -2,3-双环[2.2.1已发现]庚烷二甲酰亚胺（1：tandospirone）与丁螺环酮具有相同的抗焦虑活性，并且比丁螺环酮和地西epa具有更高的选择性。Tandospirone（1）目前正在作为一种选择性抗焦虑药进行临床评估。

  DOI：

  10.1248/cpb.39.2288

文献信息

• [EN] TRICYCLIC MODULATORS OF TNF SIGNALING<br/>[FR] MODULATEURS TRICYCLIQUES DE LA SIGNALISATION DU TNF
  申请人：ABBVIE INC

  公开号：WO2016168641A1

  公开（公告）日：2016-10-20

  The invention provides tricyclic heterocyclic compounds, pharmaceutically acceptable salts, prodrugs, biologically active metabolites, stereoisomers and isomers thereof wherein the variables are defined herein. The compounds of the invention may be useful for treating immunological and oncological conditions.

  这项发明提供了三环杂环化合物，其药用盐、前药、生物活性代谢物、立体异构体和同分异构体，其中变量在此处定义。该发明的化合物可能对治疗免疫和肿瘤疾病有用。
• Agents for treatment of brain ischemia
  申请人：Bristol-Myers Squibb Co.

  公开号：US04994460A1

  公开（公告）日：1991-02-19

  A series of 5-halopyrimidin-2-ylpiperazinylalkyl derivatives having useful anti-ischemic properties for treatment and prevention of dirorders resulting from brain and/or spinal cord anoxia.

  一系列具有有用的抗缺血特性的5-卤代嘧啶-2-基哌嗪基烷基衍生物，用于治疗和预防由脑部和/或脊髓缺氧引起的疾病。
• Antipsychotic 1-fluorophenylbutyl-4-(2-pyrimidinyl)piperazine derivatives
  申请人：Bristol-Myers Company

  公开号：US04605655A1

  公开（公告）日：1986-08-12

  Disubstituted N,N-piperazinyl derivatives are disclosed wherein one substituent is a pyrimidin-2-yl ring and the other is a 4 carbon chain attached to a p-fluorophenyl ring at the terminal carbon. The terminal carbon of this butylene chain is also bonded to an oxygen atom as part of a carbonyl, carbinol, or ketal functionality. These compounds possess psychotropic properties, particularly atypical antipsychotic activity of good duration. By virtue of pre-clinical pharmacological testing, these compounds appear useful as potential antipsychotic agents which lack the typical movement disorder side-effects of standard antipsychotic agents.

  二取代N,N-哌嗪基衍生物被披露，其中一个取代基是嘧啶-2-基环，另一个是连接到对氟苯基环的末端碳上的4碳链。这个丁二烯链的末端碳也与一个氧原子结合，作为羰基、醇基或缩醛功能团的一部分。这些化合物具有精神药理特性，特别是良好持续时间的非典型抗精神病活性。通过临床前药理学测试，这些化合物似乎有望作为潜在的抗精神病药物，而不具有标准抗精神病药物的典型运动障碍副作用。
• [EN] HETEROCYCLIC COMPOUNDS USEFUL AS MODULATORS OF TNF ALPHA<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES UTILES EN TANT QUE MODULATEURS DU TNF ALPHA
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2017023905A1

  公开（公告）日：2017-02-09

  Disclosed are compounds of Formula (I) or a salt thereof, wherein: A is CR1 or N; B is CR3 or N; D is CR4 or N; L1 is -(CR7R7)m-; L2 is -(CR7R7)n-; and X, Z, R1, R2, R3, R4, R5,and R6 are define herein. Also disclosed are methods of using such compounds as modulators of TNFα, and pharmaceutical compositions comprising such compounds. These compounds are useful in treating inflammatory and autoimmune diseases.

  披露了公式(I)化合物或其盐，其中：A是CR1或N；B是CR3或N；D是CR4或N；L1是-(CR7R7)m-；L2是-(CR7R7)n-；X，Z，R1，R2，R3，R4，R5和R6都在此定义。还披露了将此类化合物用作调节TNFα的调节剂的方法，以及包含此类化合物的药物组合物。这些化合物可用于治疗炎症和自身免疫性疾病。
• COMPOSITIONS USEFUL FOR TREATING DISORDERS RELATED TO KIT
  申请人：Hodous Brian L.

  公开号：US20150111857A1

  公开（公告）日：2015-04-23

  Compounds and compositions useful for treating disorders related to KIT and PDFGR are described herein.

  这里描述了用于治疗与KIT和PDFGR相关疾病的化合物和组合物。