3-氧代-3-(4-吡啶基)丙腈 | 23821-37-6

• 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 - 有机氧化合物
• 中文名称: 3-氧代-3-(4-吡啶基)丙腈
• 中文别名: 3-氧代-3-(4-吡啶基)丙睛；3-(4-吡啶基)-3-氧代丙腈；3-氧代-3-(吡啶-4-基)丙腈；3-羰基-3-吡啶-4基-丙腈；4-(2-氰基乙基)吡啶
• 英文名称: 3-oxo-3-(pyridin-4-yl)propanenitrile
• 英文别名: 3-oxo-3-(4-pyridinyl)propanenitrile；3-oxo-3-pyridin-4-ylpropanenitrile
• CAS: 23821-37-6
• 化学式: C₈H₆N₂O
• 分子量: 146.148
• InChiKey: PPBAZOANEQPCKG-UHFFFAOYSA-N

物化性质

• 沸点：
  335.3±22.0 °C(Predicted)
• 密度：
  1.177±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  53.8
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  2-8°C，惰性气体

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-oxo-3-(pyridin-4-yl)propanenitrile
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H302: Harmful if swallowed
H315: Causes skin irritation
H318: Causes serious eye damage
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
P280: Wear protective gloves/protective clothing/eye protection/face protection
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: 3-oxo-3-(pyridin-4-yl)propanenitrile
CAS number: 23821-37-6

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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.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C8H6N2O
Molecular weight: 146.1

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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：

  3-氧代-3-(4-吡啶基)丙腈 在 sodium ethanolate 、 一水合肼 、 N,N-二甲基苯胺 、 三氯氧磷 作用下， 以 乙醇 为溶剂， 反应 22.0h， 生成 5,7-dichloro-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
  参考文献：
  名称：

  [EN] METHODS AND TREATMENT OF VIRAL INFECTION WITH SUBSTITUTED PYRAZOLO-PYRIMIDINES
  [FR] PROCÉDÉS ET TRAITEMENT D'INFECTION VIRALE AVEC DES PYRAZOLO-PYRIMIDINES SUBSTITUÉES

  摘要：

  本公开提供了一些化合物，可用于治疗某些冠状病毒感染。

  公开号：

  WO2022261069A1
• 作为产物：
  描述：

  异烟酸甲酯 、 乙腈 在 sodium hydride 作用下， 以 甲苯 、 mineral oil 为溶剂， 以54%的产率得到3-氧代-3-(4-吡啶基)丙腈
  参考文献：
  名称：

  [EN] NOVEL PYRAZOLO-PYRROLO-PYRIMIDINE-DIONE DERIVATIVES AS P2X3 INHIBITORS
  [FR] NOUVEAUX DÉRIVÉS DE PYRAZOLO-PYRROLO-PYRIMIDINE-DIONE UTILISÉS EN TANT QU'INHIBITEURS DE P2X3

  摘要：

  本发明涵盖了一般式(I)的取代吡唑基-吡咯基-嘧啶二酮（PPPD）化合物：其中R1、R2和R3如本文所定义，制备所述化合物的方法，包含所述化合物的药物组合物和配方，以及利用所述化合物制造用于治疗或预防疾病的药物组合物，特别是神经源性疾病，作为唯一活性成分或与其他活性成分组合使用。

  公开号：

  WO2019081343A1

文献信息

• [EN] 5- OR 7-AZAINDAZOLES AS BETA-LACTAMASE INHIBITORS<br/>[FR] AZAINDAZOLES EN 5 OU 7 UTILISÉS COMME INHIBITEURS DE BÊTA-LACTAMASE
  申请人：ACRAF

  公开号：WO2020178316A1

  公开（公告）日：2020-09-10

  The present invention relates to β-lactamase inhibitors having the following general formula (I): wherein R1-R4 and X1-X2 are defined in the specification, pharmaceutical composition thereof, and use thereof for the treatment of a bacterial infection, alone or in combination with β-lactam antibiotics and/or other antibiotics and/or other β-lactamase inhibitors.

  本发明涉及具有以下一般式（I）的β-内酰胺酶抑制剂：其中R1-R4和X1-X2在规范中定义，其药物组成物，以及其用于治疗细菌感染的用途，单独或与β-内酰胺类抗生素和/或其他抗生素和/或其他β-内酰胺酶抑制剂结合使用。
• Formal [3+2] Annulation of Copper‐Allenylidenes with 3‐Oxo‐3‐Arylpropanenitriles: Synthesis of Tetrasubstituted Furans
  作者：De Zhong、Feng Jiang、Siyong Shen、Lan Wang、Wei Wang、Yongjun Wu、Yumei Xiao、Hongchao Guo

  DOI：10.1002/adsc.202000929

  日期：2020.11.18

  The copper‐catalyzed decarboxylative [3+2] annulation of ethynyl benzoxazinanones with 3‐oxo‐3‐arylpropanenitriles has been developed, producing tetrasubstituted furan derivatives in moderate to high yield. This reaction was generally compatible with a wide range of substrates. Notably, the intermediate copper‐allenylidenes worked as a C2 synthon in the cycloaddition reaction.

  已开发出铜催化的乙炔基苯并恶嗪酮与3-氧代-3-芳基丙腈的[3 + 2]环化反应，可中等至高收率生产四取代呋喃衍生物。该反应通常与多种底物相容。值得注意的是，中间体铜-亚烯基铜在环加成反应中充当C2合成子。
• [EN] ALPHA7 NICOTINIC ACETYLCHOLINE RECEPTOR INHIBITORS<br/>[FR] INHIBITEURS DE RÉCEPTEURS NICOTINIQUES ALPHA-7 DE L'ACÉTYLCHOLINE
  申请人：WYETH CORP

  公开号：WO2010009290A1

  公开（公告）日：2010-01-21

  The present invention provides compounds and compositions, methods of making them, and methods of using them to modulate α7 nicotinic acetylcholine receptors and/or to treat any of a variety of disorders, diseases, and conditions. Provided compounds can affect, among other things, neurological, psychiatric and/or inflammatory systems.

  本发明提供了化合物和组合物，制备它们的方法，以及利用它们调节α7烟碱乙酰胆碱受体和/或治疗各种疾病、疾病和症状的方法。所提供的化合物可以影响神经系统、精神病学和/或炎症系统等方面。
• [EN] PYRAZOLOPYRIMIDINE DERIVATIVES AS PI3 KINASE INHIBITORS<br/>[FR] DÉRIVÉS PYRAZOLOPYRIMIDINES EN TANT QU'INHIBITEURS DE PI3 KINASE
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2013028263A1

  公开（公告）日：2013-02-28

  The present invention relates to compounds of formula (I) in which R1, R2, R3 and n have the meaning given in the specification and also relates to the use of these pyrazolopyrimidine derivatives for the modulation, notably the inhibition of the activity or function of the phosphoinositide 3'OΗ kinase family (hereinafter PI3 kinases), wherein the compounds of formula (I) are described as selective inhibitors of PI3K[beta] activity.

  本发明涉及式(I)中R1、R2、R3和n的化合物，其中R1、R2、R3和n的含义如规范中所述，并且还涉及使用这些吡唑吡嘧啶衍生物来调节磷脂酰肌醇3'羟基激酶家族（以下简称PI3激酶）的活性或功能，其中式(I)的化合物被描述为PI3K[beta]活性的选择性抑制剂。
• [EN] INHIBITORS OF AKT ACTIVITY<br/>[FR] INHIBITEURS DE L'ACTIVITÉ AKT
  申请人：MERCK SHARP & DOHME

  公开号：WO2010104933A1

  公开（公告）日：2010-09-16

  The instant invention provides for substituted fused naphthyridine derivatives that inhibit Akt activity. In particular, the compounds disclosed selectively inhibit one or two of the Akt isoforms. The invention also provides for compositions comprising such inhibitory compounds and methods of inhibiting Akt activity by administering the compound to a patient in need of treatment of cancer.

  这项即时发明提供了替代的融合萘啉衍生物，可以抑制Akt活性。具体来说，所披露的化合物选择性地抑制Akt同工型中的一个或两个。该发明还提供了包含这种抑制性化合物的组合物，以及通过向需要治疗癌症的患者施用该化合物来抑制Akt活性的方法。