5-甲酰基-3-吡啶甲腈 | 70416-53-4

• 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: 5-甲酰基-3-吡啶甲腈
• 英文名称: 5-formylnicotinonitrile
• 英文别名: 5-formylpyridine-3-carbonitrile
• CAS: 70416-53-4
• 化学式: C₇H₄N₂O
• 分子量: 132.122
• InChiKey: RWPAJIVRGSWZAB-UHFFFAOYSA-N

物化性质

• 沸点：
  229.3±20.0 °C(Predicted)
• 密度：
  1.24±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  10
• 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：
  53.8
• 氢给体数：
  0
• 氢受体数：
  3

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: 5-Formyl-3-pyridinecarbonitrile
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-Formyl-3-pyridinecarbonitrile
CAS number: 70416-53-4

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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.
Storage: Store in closed vessels, refrigerated.

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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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H4N2O
Molecular weight: 132.1

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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：

  5-甲酰基-3-吡啶甲腈 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 反应 2.5h， 以60.7%的产率得到(5-氰基吡啶-3-基)-甲醇
  参考文献：
  名称：

  [EN] PYRIMIDINE DERIVATIVES AS INHIBITORS OF PD1/PD-L1 ACTIVATION
  [FR] DÉRIVÉS DE PYRIMIDINE UTILISÉS EN TANT QU'INHIBITEURS DE L'ACTIVATION DE PD1/PD-L1

  摘要：

  公式Ib、公式Ia和公式I的化合物及其多型体、立体异构体、互变异构体、前药、溶剂合物和其药用可接受盐在本文中进行描述。还描述了制备公式Ib、公式Ia和公式I化合物的过程。本文描述的化合物、其多型体、立体异构体、互变异构体、前药、溶剂合物和其药用可接受盐是PD-1/PD-L1激活的抑制剂，为2-(苄氧基)嘧啶衍生物。

  公开号：

  WO2019087214A1
• 作为产物：
  描述：

  5-溴烟腈 在 四氧化锇 、 四(三苯基膦)钯 、 N-甲基吗啉氧化物 作用下， 以 水 、 N,N-二甲基甲酰胺 、 丙酮 、 叔丁醇 为溶剂， 反应 19.0h， 生成 5-甲酰基-3-吡啶甲腈
  参考文献：
  名称：

  [EN] PYRIMIDINE DERIVATIVES AS INHIBITORS OF PD1/PD-L1 ACTIVATION
  [FR] DÉRIVÉS DE PYRIMIDINE UTILISÉS EN TANT QU'INHIBITEURS DE L'ACTIVATION DE PD1/PD-L1

  摘要：

  公式Ib、公式Ia和公式I的化合物及其多型体、立体异构体、互变异构体、前药、溶剂合物和其药用可接受盐在本文中进行描述。还描述了制备公式Ib、公式Ia和公式I化合物的过程。本文描述的化合物、其多型体、立体异构体、互变异构体、前药、溶剂合物和其药用可接受盐是PD-1/PD-L1激活的抑制剂，为2-(苄氧基)嘧啶衍生物。

  公开号：

  WO2019087214A1

文献信息

• Substituted 4-aryl-4h-pyrrolo[2,3-h]chromenes and analogs as activators of caspases and inducers of apoptosis and the use thereof
  申请人：Cai Xiong Sui

  公开号：US20060104998A1

  公开（公告）日：2006-05-18

  The present invention is directed to substituted 4H-chromenes and analogs thereof, represented by the Formula (I): wherein R 1 , R 3 -R 5 , A, D, Y and Z are defined herein. The present invention also relates to the discovery that compounds having Formula (I) are activators of caspases and inducers of apoptosis. Therefore, the activators of caspases and inducers of apoptosis of this invention can be used to induce cell death in a variety of clinical conditions in which uncontrolled growth and spread of abnormal cells occurs.

  本发明涉及被代替的4H-香豆素及其类似物，由式（I）表示：其中R1，R3-R5，A，D，Y和Z在此处定义。本发明还涉及发现具有式（I）的化合物是caspase的激活剂和凋亡诱导剂。因此，本发明的caspase激活剂和凋亡诱导剂可用于诱导在发生细胞不受控制生长和异常细胞扩散的各种临床状况中的细胞死亡。
• Substituted 4H-chromenes and analogs as activators of caspases and inducers of apoptosis and the use thereof
  申请人：Cytovia, Inc.

  公开号：US20030065018A1

  公开（公告）日：2003-04-03

  The present invention is directed to substituted 4H-chromenes and analogs thereof, represented by the general Formula I: 1 wherein R 1 -R 5 , A, Y and Z are defined herein. The present invention also relates to the discovery that compounds having Formula I are activators of caspases and inducers of apoptosis. Therefore, the activators of caspases and inducers of apoptosis of this invention can be used to induce cell death in a variety of clinical conditions in which uncontrolled growth and spread of abnormal cells occurs.

  本发明涉及被一般式I表示的取代的4H-香豆素及其类似物： 1 其中R 1 -R 5 ，A，Y和Z在此处被定义。本发明还涉及发现具有式I的化合物是caspase的激活剂和凋亡诱导剂。因此，本发明的caspase激活剂和凋亡诱导剂可用于诱导在各种临床病况中发生细胞死亡，其中异常细胞的不受控制的生长和传播。
• [EN] ISOXAZOLIDINE DERIVED INHIBITORS OF RECEPTOR INTERACTING PROTEIN KINASE 1 (RIPK 1)<br/>[FR] INHIBITEURS DÉRIVÉS D'ISOXAZOLIDINE DE PROTÉINE KINASE 1 INTERAGISSANT AVEC UN RÉCEPTEUR (RIPK 1)
  申请人：DENALI THERAPEUTICS INC

  公开号：WO2017096301A1

  公开（公告）日：2017-06-08

  The present disclosure relates generally to methods and compositions for preventing or arresting cell death and/or inflammation.

  本公开涉及一般用于预防或阻止细胞死亡和/或炎症的方法和组合物。
• [EN] PD-1/PD-L1 INHIBITORS<br/>[FR] INHIBITEURS PD-1/PD-L1
  申请人：GILEAD SCIENCES INC

  公开号：WO2018195321A1

  公开（公告）日：2018-10-25

  Compounds according to formula (I), methods of using said compounds singly or in combination with additional agents and compositions of said compounds for the treatment of cancer are disclosed.

  根据公式（I）制备的化合物，以及使用这些化合物单独或与其他药剂结合的方法，以及用于治疗癌症的这些化合物的组合物被披露。
• Thermodynamic Understanding of an Aza-Michael Reaction Enables Five-Step Synthesis of the Potent Integrin Inhibitor MK-0429
  作者：Anya Gupta、Matthew L. Condakes

  DOI：10.1021/acs.joc.1c02375

  日期：2021.12.3

  strategy for the aza-Michael addition of nucleophilic heterocycles into β-substituted acrylates using potassium tert-butoxide as catalyst. Demonstrating that the reaction is under thermodynamic control underpins optimization efforts and enables rapid exploration of the substrate scope, with yields ranging from 55% to 94%. We further leverage these lessons in a significantly shortened synthesis of MK-0429

  我们描述了使用叔丁醇钾作为催化剂将亲核杂环化合物氮杂迈克尔加成到 β-取代的丙烯酸酯中的一般策略。证明反应处于热力学控制下有助于优化工作，并能够快速探索底物范围，产率从 55% 到 94% 不等。我们进一步利用这些经验教训显着缩短了 MK-0429 的合成，MK-0429 是一种强效的泛整合素抑制剂，之前已用于治疗前列腺癌和骨质疏松症的人体临床试验。