2-(4-甲基-1-哌嗪)-4-嘧啶胺 | 57005-71-7

• 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: 2-(4-甲基-1-哌嗪)-4-嘧啶胺
• 英文名称: 2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
• 英文别名: 2-(4-methyl-1-piperazinyl)-4-pyrimidinamine
• CAS: 57005-71-7
• 化学式: C₉H₁₅N₅
• 分子量: 193.252
• InChiKey: KLIWECWTESIKAP-UHFFFAOYSA-N

物化性质

• 沸点：
  386.3±52.0 °C(Predicted)
• 密度：
  1.196±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  58.3
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(4-Methyl-1-piperazinyl)-4-pyrimidinamine
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: 2-(4-Methyl-1-piperazinyl)-4-pyrimidinamine
CAS number: 57005-71-7

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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: C9H15N5
Molecular weight: 193.3

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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.

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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：

  2-(4-甲基-1-哌嗪)-4-嘧啶胺 生成 (3S)-2-((2R)-3-Cyclopentyl-2-{[formyl(hydroxy)amino]methyl}propanoyl)-N-[2-(4-methyl-1-piperazinyl)-4-pyrimidinyl]-3-pyrazolidinecarboxamide
  参考文献：
  名称：

  Peptide deformylase inhibitors

  摘要：

  本发明涉及一种化合物，其化学式为（I）：或其药用可接受的盐，相应的药物组合物，化合物制备和治疗方法，用于治疗细菌感染和抑制细菌肽变形酶（PDF）活性。

  公开号：

  US08901119B2
• 作为产物：
  描述：

  N-甲基哌嗪 、 4-氨基-2-氯嘧啶 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 以to yield 2-(4-methyl-1-piperazinyl)-4-pyrimidinamine (300 mg, 1.552 mmol, 67% yield)的产率得到2-(4-甲基-1-哌嗪)-4-嘧啶胺
  参考文献：
  名称：

  Peptide deformylase inhibitors

  摘要：

  本发明涉及一种公式（I）的化合物或其药学上可接受的盐，相应的药物组合物、化合物制备和治疗方法，用于治疗细菌感染和抑制细菌肽变形酶（PDF）活性。

  公开号：

  US08901119B2

文献信息

• [EN] INHIBITORS OF MUTANT FORMS OF EGFR<br/>[FR] INHIBITEURS DE FORMES MUTANTES DE L'EGFR
  申请人：BLUEPRINT MEDICINES CORP

  公开号：WO2021133809A1

  公开（公告）日：2021-07-01

  The present disclosure provides a compound represented by structural formula (I) : or a pharmaceutically acceptable salt thereof useful for treating a cancer.

  本公开提供了一种由结构公式（I）表示的化合物：或其药用可接受的盐，用于治疗癌症。
• PEPTIDE DEFORMYLASE INHIBITORS
  申请人：Aubart Kelly M.

  公开号：US20130345120A1

  公开（公告）日：2013-12-26

  The present invention relates to a compound of Formula (I): or a pharmaceutically acceptable salt thereof, corresponding pharmaceutical compositions, compound preparation and treatment methods directed to bacterial infections and inhibition of bacterial peptide deformylase (PDF) activity.

  本发明涉及一种化合物，其化学式为（I）：或其药学上可接受的盐，相应的制药组合物，化合物制备和治疗方法，用于治疗细菌感染和抑制细菌肽变形酶（PDF）活性。
• Optimization of Physicochemical Properties for 4-Anilinoquinoline Inhibitors of <i>Plasmodium falciparum</i> Proliferation
  作者：Naimee Mehta、Lori Ferrins、Susan E. Leed、Richard J. Sciotti、Michael P. Pollastri

  DOI：10.1021/acsinfecdis.7b00212

  日期：2018.4.13

  We recently reported the medicinal chemistry reoptimization of a known human tyrosine kinase inhibitor, lapatinib, against a variety of parasites responsible for numerous tropical diseases, including human African trypanosomiasis (Trypanosoma brucei), Chagas disease (T. cruzi), Leishmaniasis (Leishmania spp.), and malaria (Plasmodium falciparum). Herein, we report our continuing efforts to optimize this series against P. falciparum. Through the design of a library of compounds focused on reducing the lipophilicity and molecular weight, followed by an SAR exploration, we have identified NEU-1953 (40). This compound is a potent inhibitor of P. falciparum with an improved ADME profile over the previously reported compound, NEU-961 (3).
• US8901119B2
  申请人：——

  公开号：US8901119B2

  公开（公告）日：2014-12-02
• [EN] CYTOKINE INHIBITORS<br/>[FR] INHIBITEURS DE CYTOKINE
  申请人：KEMIA INC

  公开号：WO2008089034A2

  公开（公告）日：2008-07-24

  [EN] The present invention provides low molecular weight compounds useful as cytokine inhibitors, and compositions thereof. In particular, compounds of the invention are useful as anti-inflammatory agents. There are further provided methods for the preparation of such agents and their use in preventing or treating conditions mediated by cytokines, such as for example arthritis, pain, cardiovascular disease and cancer.
  [FR] La présente invention concerne des composés de faible masse moléculaire utiles comme inhibiteurs de cytokine et des compositions de ceux-ci. En particulier, des composés de l'invention sont utiles comme agents anti-inflammatoires. Il est en outre proposé des procédés pour la préparation de tels agents et leur utilisation pour la prévention ou le traitement d'affections véhiculées par des cytokines, telles que par exemple l'arthrite, la douleur, la maladie cardiovasculaire et le cancer.