7-氰基吲哚酮 | 380427-40-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 中文名称: 7-氰基吲哚酮
• 中文别名: 7-氰基吲哚-2-酮
• 英文名称: 2-oxoindoline-7-carbonitrile
• 英文别名: 7-Cyanooxindole；2-oxo-1,3-dihydroindole-7-carbonitrile
• CAS: 380427-40-7
• 化学式: C₉H₆N₂O
• mdl: MFCD02179612
• 分子量: 158.159
• InChiKey: SYZZMPZKZBRDNH-UHFFFAOYSA-N

物化性质

• 沸点：
  390.5±42.0 °C(Predicted)
• 密度：
  1.33±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  52.9
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2933790090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 7-Cyanooxindole
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: 7-Cyanooxindole
CAS number: 380427-40-7

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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.
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: C9H6N2O
Molecular weight: 158.2

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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：

  7-氰基吲哚酮 、 苯硼酸 在 5 5'-二甲基-2,2'-二吡啶 、 甲烷磺酸 、 palladium(II) trifluoroacetate 、 水 作用下， 以 2-甲基四氢呋喃 为溶剂， 反应 36.0h， 以89%的产率得到7-苯甲酰基-1,3-二氢吲哚-2-酮
  参考文献：
  名称：

  Palladium-catalyzed direct addition of arylboronic acids to 2-aminobenzonitrile derivatives: synthesis, biological evaluation and in silico analysis of 2-aminobenzophenones, 7-benzoyl-2-oxoindolines, and 7-benzoylindoles

  摘要：

  开发了一种钯催化的芳基硼酸与未保护的2-氨基苯腈直接加成反应，得到了一系列中等至优异收率的2-氨基二苯甲酮。该反应具有广阔的应用范围和高度的官能团耐受性。此外，2-氧代吲哚啉-7-腈和吲哚-7-腈也适用于该过程，分别用于构建7-苯甲酰基-2-氧代吲哚啉和7-苯甲酰基吲哚。在检测的化合物中，化合物4e对H446和HGC-27细胞具有最强的体外抗癌活性，IC50值分别为0.02 μmol L−1和0.09 μmol L−1，而化合物4a对SGC-7901细胞显示出最佳的抗癌活性，IC50值为0.01 μmol L−1。此外，我们还进行了计算机分子对接计算，以研究检测化合物与其微管蛋白靶点之间的相互作用模式和结合亲和力。

  DOI：

  10.1039/c4ob00978a

文献信息

• Substituted pyrazolopyrimidines
  申请人：Bacon R. Edward

  公开号：US20070281949A1

  公开（公告）日：2007-12-06

  The present invention is related to chemical compositions, processes for the preparation thereof and uses of the composition. Particularly, the present invention relates to compositions that include substituted heterobicyclic pyrimidines of Formula (I): wherein R 1 , R 2 , R 3 , R 4 , R 5 , X, W, and ring A are as defined herein; pharmaceutical compositions of substituted heterobicyclic pyrimidines of Formula (I); and their use in the treatment of chronic neurodegenerative diseases, neurotraumatic diseases, depression and/or diabetes. More particularly, the present invention relates to substituted pyrazolopyrimidines of Formula (I).

  本发明涉及化学组合物、其制备方法以及组合物的用途。特别是，本发明涉及包括式（I）的取代杂环嘧啶的组合物：其中R1、R2、R3、R4、R5、X、W和环A如本文所定义；取代杂环嘧啶的药物组合物；以及它们在治疗慢性神经退行性疾病、神经创伤性疾病、抑郁症和/或糖尿病中的用途。更具体地，本发明涉及式（I）的取代吡唑嘧啶。
• INDAZOLYL, BENZIMIDAZOLYL, BENZOTRIAZOLYL SUBSTITUTED INDOLINONE DERIVATIVES AS KINASE INHIBITORS USEFUL IN THE TREATMENT OF CANCER
  申请人：Pauls Heinz W.

  公开号：US20110065702A1

  公开（公告）日：2011-03-17

  The present invention is directed to a compound is represented by Structural Formula (A):or a pharmaceutically acceptable salt therof. The present invention is also directed to a pharmaceutical composition comprising a compound represented by Structural Formula (A) described above or a pharmaceutically acceptable salt thereof, and a pharmaceutically acceptable carrier or diluent. Also disclosed is a method of treating a subject having cancer, wherein the method comprises administering a therapeutically effective amount of a compound represented by Structural Formula (A) described above or a pharmaceutically acceptable salt thereof.

  本发明涉及一种化合物，其结构式表示为(A)或其药学上可接受的盐。本发明还涉及一种药物组合物，包括上述结构式(A)所表示的化合物或其药学上可接受的盐，以及药学上可接受的载体或稀释剂。本发明还揭示了一种治疗患有癌症的受试者的方法，其中该方法包括给予上述结构式(A)所表示的化合物或其药学上可接受的盐的治疗有效量。
• SUBSTITUTED BICYCLIC PYRIMIDINES
  申请人：Bacon Edward R.

  公开号：US20110053920A1

  公开（公告）日：2011-03-03

  The present invention is related to chemical compositions, processes for the preparation thereof and uses of the composition. Particularly, the present invention relates to compositions that include substituted heterobicyclic pyrimidines of Formula (I): wherein R 1 , R 2 , R 3 , R 4 , R 5 , X, W, and ring A are as defined herein; pharmaceutical compositions of substituted heterobicyclic pyrimidines of Formula (I); and their use in the treatment of chronic neurodegenerative diseases, neurotraumatic diseases, depression and/or diabetes. More particularly, the present invention relates to substituted pyrazolopyrimidines of Formula (I).

  本发明涉及化学组合物，其制备过程和组合物的用途。特别地，本发明涉及包括式（I）的取代杂双环嘧啶的组合物：其中R1，R2，R3，R4，R5，X，W和环A的定义如本文所述；取代杂双环嘧啶的药物组合物；以及它们在治疗慢性神经退行性疾病、神经创伤性疾病、抑郁症和/或糖尿病中的应用。更具体地，本发明涉及式（I）的取代吡唑并嘧啶。
• [EN] INDAZOLYL, BENZIMIDAZOLYL, BENZOTRIAZOLYL SUBSTITUTED INDOLINONE DERIVATIVES AS KINASE INHIBITORS USEFUL IN THE TREATMENT OF CANCER<br/>[FR] DÉRIVÉS D'INDOLMONE À SUBSTITUTION INDAZOLYLE, BENZIMIDAZOLYLE, BENZOTRIAZOLYLE EN TANT QU'INHIBITEURS DE KINASES UTILISÉS DANS LE TRAITEMENT DU CANCER
  申请人：UNIV HEALTH NETWORK

  公开号：WO2009079767A9

  公开（公告）日：2009-10-01
• SUBSTITUTED PYRAZOLOPYRIMIDINES
  申请人：Cephalon, Inc.

  公开号：EP2024360A2

  公开（公告）日：2009-02-18