2,3-二氟吡啶-4-基硼酸 | 1263374-42-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 2,3-二氟吡啶-4-基硼酸
• 中文别名: 2,3-二氟吡啶-4-硼酸
• 英文名称: (2,3-difluoropyridin-4-yl)boronic acid
• 英文别名: 2,3-Difluoropyridine-4-boronic acid
• CAS: 1263374-42-0
• 化学式: C₅H₄BF₂NO₂
• mdl: MFCD12022339
• 分子量: 158.9
• InChiKey: LJEFUOGGCMPGHN-UHFFFAOYSA-N

物化性质

• 沸点：
  309.1±52.0 °C(Predicted)
• 密度：
  1.44±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.06
• 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：
  53.4
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 海关编码：
  2933399090
• 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: 2,3-Difluoropyridine-4-boronic acid
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: 2,3-Difluoropyridine-4-boronic acid
CAS number: 1263374-42-0

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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: C5H4BF2NO2
Molecular weight: 158.9

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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, hydrogen fluoride.

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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：

  2,3-二氟吡啶-4-基硼酸 在 水 、 丙酮 作用下， 以 1,4-二氧六环 、 乙腈 为溶剂， 反应 84.0h， 生成 4-borono-2,3-difluoro-1-methylpyridinium iodide
  参考文献：
  名称：

  硼酸催化作为一种​​直接和自由的烯丙醇的碳和杂环环化的温和多功能策略

  摘要：

  未来的BAC：将硼酸催化（BAC）应用于醇的直接活化，从而制备碳环（参见方案），苯并呋喃，四氢呋喃，吡咯烷，吡喃，哌啶和各种多环化合物。反应在避开反应性离去基团（如卤化物）的温和条件下进行。

  DOI：

  10.1002/anie.201201620
• 作为产物：
  描述：

  2,3-二氟吡啶 在 正丁基锂 、 二异丙胺 、 硼酸三异丙酯 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 2.0h， 生成 2,3-二氟吡啶-4-基硼酸
  参考文献：
  名称：

  [EN] PYRIMIDINE BIARYL AMINE COMPOUNDS AND THEIR USE AS CDK9 INHIBITORS
  [FR] COMPOSÉS DE PYRIMIDINE BIARYLAMINE ET LEURS UTILISATIONS

  摘要：

  公开号：

  WO2012101065A3

文献信息

• [EN] HPK1 INHIBITORS<br/>[FR] INHIBITEURS DE HPK1
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2020193511A1

  公开（公告）日：2020-10-01

  The present invention relates to pharmaceutical agents useful for therapy and/or prophylaxis in a mammal, pharmaceutical composition comprising such compounds, and their use as HPK1 inhibitors, useful for treating diseases such as cancer.

  本发明涉及对哺乳动物在治疗和/或预防方面有用的药物剂，包括这些化合物的药物组合物，以及它们作为HPK1抑制剂的用途，用于治疗癌症等疾病。
• Heteroaryl Compounds and Their Uses
  申请人：Barsanti Paul A.

  公开号：US20110028492A1

  公开（公告）日：2011-02-03

  The present invention provides a compound of formula (I): and pharmaceutically acceptable salts, enantiomers, stereoisomers, rotamers, tautomers, diastereomers, or racemates thereof. Also provided is a method of treating a disease or condition mediated by CDK9.

  本发明提供了一种化合物，其化学式为(I)： 以及其药学上可接受的盐、对映体、立体异构体、转型异构体、互变异构体、顺反异构体或混合物。还提供了一种治疗由CDK9介导的疾病或症状的方法。
• [EN] PYRIDINE BIARYL AMINE COMPOUNDS AND THEIR USES<br/>[FR] COMPOSÉS DE PYRIDINE BIARYLAMINE ET UTILISATION DE CEUX-CI
  申请人：NOVARTIS AG

  公开号：WO2012101066A1

  公开（公告）日：2012-08-02

  The present invention provides a compound of formula (I): and pharmaceutically acceptable salts, enantiomers, stereoisomers, rotamers, tautomers, diastereomers, or racemates thereof. These compounds inhibit the activity of CDK9 and are thus useful as pharmaceuticals. Also provided are methods of treating a disease or condition mediated by CDK9 using the compounds of Formula I and isomers thereof, and pharmaceutical compositions comprising such compounds.

  本发明提供了一种化合物，其化学式为（I）：及其药学上可接受的盐、对映体、立体异构体、转型异构体、互变异构体或消旋体。这些化合物抑制CDK9的活性，因此可用作药物。还提供了使用化合物I的及其异构体治疗由CDK9介导的疾病或症状的方法，以及包含这些化合物的药物组合物。
• [EN] SERINE/THREONINE KINASE INHIBITORS<br/>[FR] INHIBITEURS DE SÉRINE/THRÉONINE KINASES
  申请人：ARRAY BIOPHARMA INC

  公开号：WO2015103137A1

  公开（公告）日：2015-07-09

  Compounds of Formula I or a stereoisomer, tautomer or pharmaceutically acceptable salt thereof are provided, which are useful for the treatment of diseases. Methods of using compounds of Formula I or a stereoisomer, tautomer or pharmaceutically acceptable salt thereof, for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such diseases, or associated pathological conditions are disclosed.

  提供具有公式I的化合物或其立体异构体、互变异构体或药用可接受盐，这些化合物用于治疗疾病。公开了使用公式I的化合物或其立体异构体、互变异构体或药用可接受盐，用于体外、原位和体内诊断、预防或治疗此类疾病或相关病理状况的方法。
• Fast and Tight Boronate Formation for Click Bioorthogonal Conjugation
  作者：Burcin Akgun、Dennis G. Hall

  DOI：10.1002/anie.201510321

  日期：2016.3.14

  A new click bioorthogonal reaction system was devised to enable the fast ligation (kON≈340 m−1 s−1) of conjugatable derivatives of a rigid cyclic diol (nopoldiol) and a carefully optimized boronic acid partner, 2‐methyl‐5‐carboxymethylphenylboronic acid. Using NMR and fluorescence spectroscopy studies, the corresponding boronates were found to form reversibly within minutes at low micromolar concentration

  新的点击生物正交反应系统设计成使快速连接（ķ ON ≈340 米-1 小号-1）一个刚性的环状二醇（nopoldiol）和仔细优化硼酸伙伴的缀合衍生物，2-甲基-5-羧甲基苯基硼酸。使用NMR和荧光光谱研究，发现对应于硼酸酯在水中低微摩尔浓度分钟内可逆地形成，从而提供亚微摩尔的平衡常数（ķ当量≈10 5 -10 6 米-1）。用模型蛋白硫氧还蛋白和白蛋白证明了在生理条件下的有效蛋白结合，并通过质谱和凝胶电泳进行了表征。