2-氰吡啶-3-硼酸 | 874290-88-7

• 物质功能分类: 医药中间体 - 杂环化合物 - 吡啶类化合物
• 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-氰吡啶-3-硼酸
• 中文别名: 2-氰基吡啶-3-硼酸；2-氰吡啶-3-硼酸,95；2-氰吡啶-3-硼酸,95%
• 英文名称: 2-cyano-3-pyridylboronic acid
• 英文别名: 2-cyanopyridine-3-boronic acid；(2-cyanopyridin-3-yl)boronic acid
• CAS: 874290-88-7
• 化学式: C₆H₅BN₂O₂
• mdl: MFCD08458475
• 分子量: 147.929
• InChiKey: CXEXJQAXEPPQHH-UHFFFAOYSA-N

物化性质

• 熔点：
  >220 °C
• 沸点：
  433.8±55.0 °C(Predicted)
• 密度：
  1.34±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.54
• 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：
  77.1
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933399090
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 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-Cyanopyridine-3-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-Cyanopyridine-3-boronic acid
CAS number: 874290-88-7

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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: C6H5BN2O2
Molecular weight: 147.9

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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

反应信息

• 作为反应物：
  描述：

  2-氰吡啶-3-硼酸 在 四(三苯基膦)钯 magnesium sulfate 、 potassium carbonate 作用下， 以 乙醇 、 甲苯 为溶剂， 反应 36.0h， 生成 2-吡啶甲酰胺
  参考文献：
  名称：

  Synthesis ofortho-Cyanopyridylboronic Acids and Esters toward Cyano-Functionalized Bipyridines

  摘要：

  这项工作描述了邻氰基吡啶硼酸和酯的合成。评估了它们与吡啶卤化物在铃木交叉偶联反应中的反应性，结果表明氰基吡啶硼酸酯似乎比其对应的酸更稳定。这些酯使我们能够合成新的氰基双吡啶体系。

  DOI：

  10.1055/s-2005-922772
• 作为产物：
  描述：

  在 盐酸 作用下， 生成 2-氰吡啶-3-硼酸
  参考文献：
  名称：

  Synthesis ofortho-Cyanopyridylboronic Acids and Esters toward Cyano-Functionalized Bipyridines

  摘要：

  这项工作描述了邻氰基吡啶硼酸和酯的合成。评估了它们与吡啶卤化物在铃木交叉偶联反应中的反应性，结果表明氰基吡啶硼酸酯似乎比其对应的酸更稳定。这些酯使我们能够合成新的氰基双吡啶体系。

  DOI：

  10.1055/s-2005-922772

文献信息

• [EN] MODULATORS OF INDOLEAMINE 2,3-DIOXYGENASE<br/>[FR] MODULATEURS D'INDOLAMINE 2,3-DIOXYGÉNASE
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2017195149A1

  公开（公告）日：2017-11-16

  Provided are IDO inhibitor compounds of Formula I and pharmaceutically acceptable salts thereof, their pharmaceutical compositions, their methods of preparation, and methods for their use in the prevention and/or treatment of diseases.

  提供的是IDO抑制剂化合物，其化学式为I，以及它们的药用可接受盐，它们的药物组合物，它们的制备方法，以及它们在预防或治疗疾病中的用途。
• BENZOIC ACID DERIVATIVES
  申请人：Gillespie Paul

  公开号：US20130079346A1

  公开（公告）日：2013-03-28

  There are disclosed are compounds of the formula: wherein R1 and R2 are as disclosed herein, which are eIF4E inhibitors useful in the treatment of cancers. Also disclosed are compositions comprising the compounds, as well as methods of treating cancer using the compounds.

  已披露的化合物的公式如下：其中R1和R2如本文所述，它们是eIF4E抑制剂，可用于治疗癌症。还披露了包含这些化合物的组合物，以及使用这些化合物治疗癌症的方法。
• Synthesis of<i>ortho</i>-Cyanopyridylboronic Acids and Esters toward Cyano-Functionalized Bipyridines
  作者：Sylvain Rault、Thomas Cailly、Frédéric Fabis、Alexandre Bouillon、Stéphane Lemaître、Jana Sopkova、Olivieira de Santos

  DOI：10.1055/s-2005-922772

  日期：——

  This work describes the synthesis of ortho-cyanopyridylboronic acids and esters. Their reactivity with pyridine halides in the Suzuki cross-coupling reaction is evaluated and shows that the cyanopyridyl boronic esters appear to be more stable than their corresponding acids. These esters allowed us to synthesize new ­cyanobipyridine systems.

  这项工作描述了邻氰基吡啶硼酸和酯的合成。评估了它们与吡啶卤化物在铃木交叉偶联反应中的反应性，结果表明氰基吡啶硼酸酯似乎比其对应的酸更稳定。这些酯使我们能够合成新的氰基双吡啶体系。