5-溴嘧啶-4-酮 | 19808-30-1

• 物质功能分类: 医药中间体 - 杂环化合物 - 嘧啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: 5-溴嘧啶-4-酮
• 中文别名: 5-溴嘧啶-4-醇；5-溴-4(3H)-嘧啶酮；4-羟基-5-溴嘧啶；4-羟基-5-溴嘧啶半硫酸盐；4-羟基-5-溴嘧啶 半硫酸盐
• 英文名称: 5-bromopyrimidin-4(3H)-one
• 英文别名: 5-bromo-3H-pyrimidin-4-one；5-Bromopyrimidin-4-ol；5-bromo-1H-pyrimidin-6-one
• CAS: 19808-30-1
• 化学式: C₄H₃BrN₂O
• mdl: MFCD00223740
• 分子量: 174.985
• InChiKey: CLJIGLPOBRSBNU-UHFFFAOYSA-N

物化性质

• 熔点：
  198-200℃
• 密度：
  2.00±0.1 g/cm3(Predicted)
• 溶解度：
  0.36 M

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  41.5
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• TSCA：
  Yes
• 海关编码：
  2933599090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Bromopyrimidin-4-ol
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: 5-Bromopyrimidin-4-ol
CAS number: 19808-30-1

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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: C4H3BrN2O
Molecular weight: 175.0

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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

制备方法与用途

用途

5-溴嘧啶-4-酮是一种嘧啶类衍生物，可用作医药中间体。

反应信息

• 作为反应物：
  描述：

  5-溴嘧啶-4-酮 在 三氯氧磷 作用下， 反应 2.0h， 生成 4-氯-5-溴嘧啶
  参考文献：
  名称：

  嘧啶修饰的NHC钌-亚烷基催化剂的合成及其在RCM、CM、EM和ROMP反应中的应用

  摘要：

  通过引入螯合的嘧啶基亚甲基亚单元制备了一种新型的N-杂环卡宾载钌烯烃复分解催化剂，其中富电子取代基被连接以稳定钌配合物。这些催化剂已成功用于各种类型的烯烃复分解反应，包括闭环复分解（RCM）、交叉复分解（CM）、烯炔复分解（EM）和开环复分解聚合（ROMP）反应。其中的结果表明，缺电子嘧啶结构的存在大大增强了新的 NHC 钌配合物的催化活性。

  DOI：

  10.1002/ejoc.201200989
• 作为产物：
  描述：

  4(3H)-嘧啶酮 在 溴 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 12.0h， 以91%的产率得到5-溴嘧啶-4-酮
  参考文献：
  名称：

  新的P2X3受体拮抗剂。第2部分：喹唑啉酮的鉴定和SAR。

  摘要：

  已经发现了许多有效的P2X3拮抗剂，P2X3拮抗作用的治疗潜力已经包括在最先进的化合物的临床试验中获得的概念验证数据。我们最近报道了具有有效P2X3拮抗特性的硫代-三氮杂-三环化合物的发现和优化。这封信描述了一个含有4-氧-喹唑啉中心环的备用序列的SAR。提出了高效化合物51的发现。

  DOI：

  10.1016/j.bmcl.2016.07.013

文献信息

• Heterobicyclic pyrazole compounds and methods of use
  申请人：Blake F. James

  公开号：US20070238726A1

  公开（公告）日：2007-10-11

  Compounds of Formulas Ia and Ib, and stereoisomers, geometric isomers, tautomers, solvates, metabolites and pharmaceutically acceptable salts thereof, are useful for inhibiting receptor tyrosine kinases and for treating disorders mediated thereby. Methods of using compounds of Formula Ia and Ib, and stereoisomers, geometric isomers, tautomers, solvates and pharmaceutically acceptable salts thereof, for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions are disclosed.

  化合物Ia和Ib的结构，以及其立体异构体、几何异构体、互变异构体、溶剂合物、代谢物和药学上可接受的盐，可用于抑制受体酪氨酸激酶并治疗由此介导的疾病。公开了使用化合物Ia和Ib的结构，以及其立体异构体、几何异构体、互变异构体、溶剂合物和药学上可接受的盐的方法，用于体外、体内和体内诊断、预防或治疗哺乳动物细胞中的这类疾病，或相关的病理条件。
• [EN] PYRIMIDINE AND TRIAZINE DERIVATIVES AND THEIR USE AS AXL INHIBITORS<br/>[FR] DÉRIVÉS DE PYRIMIDINE ET DE TRIAZINE, ET LEUR UTILISATION COMME INHIBITEURS D'AXL
  申请人：PFIZER

  公开号：WO2016097918A1

  公开（公告）日：2016-06-23

  Compounds of the general formula(I): (I) processes for the preparation of these compounds, compositions containing these compounds, and the uses of these compounds.

  公式(I)的化合物： (I) 这些化合物的制备方法，包含这些化合物的组合物，以及这些化合物的用途。
• HETEROCYCLIC ANTIVIRAL COMPOUNDS
  申请人：Chin Elbert

  公开号：US20100297073A1

  公开（公告）日：2010-11-25

  Compounds having the formula I wherein wherein R 1 , R 2 , R 3b , R 4a , R 4b , R 4c and as defined herein are Hepatitis C virus NS5b polymerase inhibitors. Also disclosed are compositions and methods for treating an HCV infection and inhibiting HCV replication.

  具有公式I的化合物，其中R1、R2、R3b、R4a、R4b、R4c如本文所述定义，是丙型肝炎病毒NS5b聚合酶抑制剂。同时公开了用于治疗HCV感染和抑制HCV复制的组合物和方法。
• [EN] PYRIDAZINONE-BASED BROAD SPECTRUM ANTI-INFLUENZA INHIBITORS<br/>[FR] INHIBITEURS ANTIGRIPPAUX À LARGE SPECTRE À BASE DE PYRIDAZINONE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2018001948A1

  公开（公告）日：2018-01-04

  The present invention relates to compounds of formula (I): (I) or pharmaceutically acceptable salts thereof, as well as processes for their manufacture, pharmaceutical compositions comprising them, and their use as medicaments.

  本发明涉及以下式(I)的化合物或其药用盐，以及其制备方法、包含它们的药物组合物，以及它们作为药物的用途。
• [EN] IMIDAZOPYRROLIDINONE COMPOUNDS<br/>[FR] COMPOSÉS IMIDAZOPYRROLIDINONE
  申请人：NOVARTIS AG

  公开号：WO2013111105A1

  公开（公告）日：2013-08-01

  The invention relates to compounds of formula (I): (I) as described herein, pharmaceutical preparations comprising such compounds, uses and methods of use for such compounds in the treatment of a disorder or a disease mediated by the activity of MDM2 and/or MDM4, and combinations comprising such compounds.

  这项发明涉及式(I)的化合物：(I)如本文所述，包括这种化合物的药物制剂，以及在治疗由MDM2和/或MDM4活性介导的疾病或疾病中使用这种化合物的用途和方法，以及包含这种化合物的组合物。

表征谱图