2,4-二羟基-5-嘧啶硼酸 | 70523-22-7

• 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: 2,4-二羟基-5-嘧啶硼酸
• 中文别名: 二氧嘧啶-5-硼酸；尿嘧啶-5-硼酸；2,4-二氧代-1,2,3,4-四氢-5-嘧啶硼酸
• 英文名称: uracil-5-boronic acid
• 英文别名: (2,4-dioxo-1H-pyrimidin-5-yl)boronic acid
• CAS: 70523-22-7
• 化学式: C₄H₅BN₂O₄
• mdl: MFCD01318983
• 分子量: 155.906
• InChiKey: PVEJOCQTIVCDNO-UHFFFAOYSA-N

物化性质

• 熔点：
  300 °C
• 密度：
  1.61±0.1 g/cm3(Predicted)
• 稳定性/保质期：
  远离氧化物。

计算性质

• 辛醇/水分配系数(LogP)：
  -0.63
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  98.7
• 氢给体数：
  4
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xn,Xi
• 安全说明：
  S24/25,S26,S36,S39
• 危险类别码：
  R22,R20/21/22,R41,R37/38
• WGK Germany：
  3
• RTECS号：
  UE9455000
• 海关编码：
  2933599090
• 储存条件：
  存放在密封容器内，并置于阴凉、干燥处。请确保存储位置远离氧化剂。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2,4-Dihydroxypyrimidine-5-boronic acid
Synonyms: Uracil-5-boronic acid

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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-Dihydroxypyrimidine-5-boronic acid
CAS number: 70523-22-7

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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, under −20◦C.
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: C4H5BN2O4
Molecular weight: 155.9

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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

制备方法与用途

制备方法

医药生物化工中间体。

用途简介

暂无相关信息。

反应信息

• 作为反应物：
  描述：

  2,4-二羟基-5-嘧啶硼酸 在 N-氯代丁二酰亚胺 、 sodium iodide 、 potassium acetate 作用下， 以 水 为溶剂， 反应 1.0h， 生成 5-[¹²⁵I]-iodouracil
  参考文献：
  名称：

  使用亲电子卤素的铜催化的芳基硼酸卤代硼化的机理：放射性标记应用的碱催化的碘脱硼化的发展。

  摘要：

  报道了使用亲电子卤素试剂对铜催化的芳基硼酸卤代硼烷化反应机理的研究。提供的证据表明这是通过硼酸酯驱动的ipso取代途径发生的，并且这些过程的运行不需要Cu：一般的Lewis碱催化是可行的。这进而允许合理开发通用，简单且有效的碱催化卤代硼烷，该卤代硼烷适合制备125 I标记的SPECT应用产品。

  DOI：

  10.1021/acs.orglett.9b00942

文献信息

• 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] AZAINDAZOLES<br/>[FR] AZAINDAZOLES
  申请人：GLAX0SMITHKLINE LLC

  公开号：WO2013039988A1

  公开（公告）日：2013-03-21

  Herein are disclosed azaindazoles of formula (I), (I), where the various groups are defined herein, and which are useful for treating cancer.

  这里公开了公式(I)、(I)的氮杂吲唑，其中各团簇在本发明中定义，并且用于治疗癌症。
• 2′-Deoxyribonucleoside 5′-triphosphates bearing 4-phenyl and 4-pyrimidinyl imidazoles as DNA polymerase substrates
  作者：Sophie Vichier-Guerre、Laurence Dugué、Sylvie Pochet

  DOI：10.1039/c8ob02464b

  日期：——

  A modular strategy for the preparation of 2′-deoxyribonucleoside 5′-triphosphates containing 4-arylimidazoles was elaborated. The new DNA building blocks were substrates of DNA polymerases.

  已经制定了一种用于制备含有4-芳基咪唑的2'-脱氧核糖核苷5'-三磷酸的模块化策略。这些新的DNA构建块是DNA聚合酶的底物。

• [EN] HETEROCYCLIC UREA DERIVATIVES USEFUL FOR TREATMENT OF BACTERIAL INFECTION<br/>[FR] DÉRIVÉS HÉTÉROCYCLIQUES DE L'URÉE UTILES POUR LE TRAITEMENT D'UNE INFECTION BACTÉRIENNE
  申请人：ASTRAZENECA AB

  公开号：WO2011024004A1

  公开（公告）日：2011-03-03

  Compounds of formula (I) and their pharmaceutically acceptable salts are described. Processes for their preparation, pharmaceutical compositions containing them, their use as medicaments and their use in the treatment of bacterial infections are also described.

  化合物的化学式（I）及其药用盐已被描述。还描述了它们的制备方法、含有它们的药物组合物、它们作为药物的用途以及它们在治疗细菌感染中的用途。
• [EN] HETEROCYCLIC UREA DERIVATIVES AND METHODS OF USE THEREOF-211<br/>[FR] DÉRIVÉS D'URÉE HÉTÉROCYCLIQUE ET LEURS PROCÉDÉS D'UTILISATION-211
  申请人：ASTRAZENECA AB

  公开号：WO2009106885A1

  公开（公告）日：2009-09-03

  Chemical Compounds Compounds of formula (I) and their pharmaceutically acceptable salts are described. Processes for their preparation, pharmaceutical compositions containing them, their use as medicaments and their use in the treatment of bacterial infections are also described.

  化学化合物 公式(I)的化合物及其药用可接受的盐被描述。还描述了它们的制备方法、含有它们的药物组合物、它们作为药物的使用以及它们在治疗细菌感染中的用途。

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