2-乙腈基-5-硝基吡啶 | 123846-66-2

• 物质功能分类: 医药中间体 - 吡啶类化合物
• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 中文名称: 2-乙腈基-5-硝基吡啶
• 中文别名: 2-(5-硝基-2-吡啶基)乙腈
• 英文名称: 2-(5-nitropyridin-2-yl)acetonitrile
• 英文别名: 5-Nitro-2-pyridineacetonitrile
• CAS: 123846-66-2
• 化学式: C₇H₅N₃O₂
• mdl: MFCD09033814
• 分子量: 163.136
• InChiKey: PHCKNSBYAFTJKZ-UHFFFAOYSA-N

物化性质

• 熔点：
  66.0-66.5 °C
• 沸点：
  342 °C
• 密度：
  1.351
• 闪点：
  161 °C

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  82.5
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2933399090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(5-Nitropyridin-2-yl)acetonitrile
Synonyms: 2-Cyanomethyl-5-nitropyridine

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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-(5-Nitropyridin-2-yl)acetonitrile
CAS number: 123846-66-2

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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: C7H5N3O2
Molecular weight: 163.1

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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：

  2-乙腈基-5-硝基吡啶 在 盐酸 、 tin(ll) chloride 作用下， 以 乙醇 、 水 为溶剂， 反应 2.0h， 以74%的产率得到2-(5-氨基吡啶-2-基)乙腈
  参考文献：
  名称：

  [EN] AMINOETHYLAROMATIC COMPOUNDS SUITABLE FOR TREATING DISORDERS THAT RESPOND TO MODULATION OF THE DOPAMINE D3 RECEPTOR
  [FR] COMPOSES AMINOETHYLAROMATIQUES PERMETTANT DE TRAITER DES TROUBLES REPONDANT A UNE MODULATION DU RECEPTEUR D3 DE LA DOPAMINE

  摘要：

  本发明涉及公式（I）的芳香族化合物，其中Ar为苯基或芳香族5-或6-成员C-键合杂环基，其中Ar可能携带1个基团Ra，Ar也可能携带1个或2个基团Rb；X为N或CH；E为CR6R7或NR3；R1为C1-C4-烷基，C3-C4-环烷基，C3-C4-环烷基甲基，C3-C4-烯基，氟代的Cl-C4-烷基，氟代的C3-C4-环烷基，氟代的C3-C4-环烷基甲基，氟代的C3-C4-烯基，甲酰基或C1-C3-烷基羰基；R1a为H，C1-C4-烷基，C3-C4-环烷基，C3-C4-环烷基甲基，C3-C4-烯基，氟代的C1-C4-烷基，氟代的C3-C4-环烷基，氟代的C3-C4-环烷基甲基，氟代的C3-C4-烯基，或R1a和R2一起为（CH2）n，其中n为2、3或4，或R1a和R2a一起为（CH2）n，其中n为2、3或4；R2和R2a彼此独立为H，C1-C4-烷基或氟代的C1-C4-烷基，或R2a和R2一起为（CH2）m，其中m为1、2、3、4或5；R3为H或C1-C4-烷基；R6、R7彼此独立地选自H、氟、C1-C4-烷基和氟代的C1-C4-烷基，或一起形成一个(CH2)p的基团，其中p为2、3、4或5；以及其生理耐受的酸盐。该发明还涉及使用公式（I）的化合物或其药学上可接受的盐来制备用于治疗可用多巴胺D3受体配体治疗的医疗疾病的药物组合物。

  公开号：

  WO2006040179A1
• 作为产物：
  描述：

  2-羟基-5-硝基吡啶 在 五氯化磷 、 potassium carbonate 、 对甲苯磺酸 、 三氯氧磷 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 29.0h， 生成 2-乙腈基-5-硝基吡啶
  参考文献：
  名称：

  摘要：

  DOI：

  10.1023/a:1020629619982

文献信息

• [EN] FUSED HETEROARYLS AND THEIR USES<br/>[FR] HÉTÉROARYLES CONDENSÉS ET LEURS UTILISATIONS
  申请人：HUTCHISON MEDIPHARMA LTD

  公开号：WO2012034526A1

  公开（公告）日：2012-03-22

  Provided are certain fused heteroaryls, compositions thereof and methods of use therefor.

  提供了某些融合的杂环芳基，以及它们的组成物和使用方法。
• FUSED HETEROARYLS AND THEIR USES
  申请人：Su Weiguo

  公开号：US20130190307A1

  公开（公告）日：2013-07-25

  Provided are certain fused heteroaryls, compositions thereof and methods of use therefor.

  提供了某些融合的杂环芳基，以及它们的组合物和使用方法。
• [EN] PROCESS FOR THE PREPARATION OF SUBSTITUTED IMIDAZO[4,5-C]QUINOLINE COMPOUNDS, INTERMEDIATES AND POLYMORPHS THEREOF<br/>[FR] PROCÉDÉ POUR LA PRÉPARATION DE COMPOSÉS D'IMIDAZO[4,5-C]QUINOLINE SUBSTITUÉS, D'INTERMÉDIAIRES ET DE POLYMORPHES DE CEUX-CI
  申请人：PIRAMAL ENTPR LTD

  公开号：WO2015145369A1

  公开（公告）日：2015-10-01

  The present invention relates to a process for preparation of substituted imidazo[4,5- c]quinoline compounds (the compounds of formula I as described) and intermediates thereof. The present invention also relates to polymorphs of a compound encompassed in the compound of formula I and their use in the treatment of proliferative disorders, particularly cancers.

  本发明涉及一种制备取代咪唑并[4,5-c]喹啉化合物（如所述的化合物I的化合物）及其中间体的方法。本发明还涉及化合物I中包含的化合物的多晶形态及其在治疗增殖性疾病，特别是癌症中的应用。
• [EN] SUBSTITUTED IMIDAZOQUINOLINE DERIVATIVES AS KINASE INHIBITORS<br/>[FR] DÉRIVÉS D'IMIDAZOQUINOLINE SUBSTITUÉS À TITRE D'INHIBITEURS DE KINASES
  申请人：PIRAMAL LIFE SCIENCES LTD

  公开号：WO2012007926A1

  公开（公告）日：2012-01-19

  The present invention relates to substituted imidazo[4,5-c]quinoline derivatives, the compounds of formula (I), wherein R1 R2, R3, R4, R5, R6 and R7 are as defined in the specification, processes for their preparation, pharmaceutical compositions comprising compounds of formula (I), and their use in the treatment of diseases or disorders mediated by one or more kinases, particularly proliferative diseases or disorders such as cancer. These compounds can also be used in the treatment of inflammatory diseases and angiogenesis related disorders.

  本发明涉及取代咪唑并[4,5-c]喹啉衍生物，化合物的化学式为（I），其中R1、R2、R3、R4、R5、R6和R7如规范中定义，其制备方法，包括化合物（I）的药物组合物，以及它们在治疗由一个或多个激酶介导的疾病或紊乱中的用途，特别是增殖性疾病或紊乱，如癌症。这些化合物还可用于治疗炎症性疾病和与血管生成相关的紊乱。
• Synthesis of Some Nitropyridylacetonitriles
  作者：R. B. Katz、M. Voyle

  DOI：10.1055/s-1989-27239

  日期：——

  A new synthesis of nitropyridylacetonitriles 4 has been developed, using tert-butyl cyanoacetate and the corresponding chloropyridines 2. The tert-butyl esters are removed by acid-catalyzed dealkoxycarbonylation.

  利用氰乙酸叔丁酯和相应的氯吡啶 2，开发出了硝基吡啶乙腈 4 的新合成方法。叔丁基酯通过酸催化脱烷氧羰基化反应去除。