2-哌啶-1-异烟腈 | 127680-89-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 2-哌啶-1-异烟腈
• 英文名称: 3,4,5,6-Tetrahydro-2H-[1,2']bipyridinyl-4'-carbonitrile
• 英文别名: 2-(Piperidin-1-yl)isonicotinonitrile；2-piperidin-1-ylpyridine-4-carbonitrile
• CAS: 127680-89-1
• 化学式: C₁₁H₁₃N₃
• mdl: MFCD06200992
• 分子量: 187.244
• InChiKey: RCMZEWFYJLACAL-UHFFFAOYSA-N

物化性质

• 熔点：
  55 °C
• 沸点：
  153 °C
• 密度：
  1.15±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  39.9
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933399090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Piperidinoisonicotinonitrile
Synonyms: 2-(Piperidin-1-yl)pyridine-4-carbonitrile

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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-Piperidinoisonicotinonitrile
CAS number: 127680-89-1

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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: C11H13N3
Molecular weight: 187.2

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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：

  2-哌啶-1-异烟腈 在 吡啶 、 硫化氢 、 三乙胺 作用下， 以86%的产率得到3,4,5,6-Tetrahydro-2H-[1,2']bipyridinyl-4'-carbothioic acid amide
  参考文献：
  名称：

  New pyridine derivatives as potential antimicrobial agents

  摘要：

  A set of pyridine derivatives bearing a substituted alkylthio chain or a piperidyl ring in position 2 or 4 were synthesized, and their antimycobacterial and antifugal activities were evaluated. Chemical structures were confirmed by IR and NMR data, and by elemental analysis. Minimum inhibitory concentrations (MIC) were used for the evaluation of microbiological activity in vitro. The compounds were moderately active against both Mycobacterium tuberculosis and nontuberculous mycobacteria. The most active compound was 2-cyanomethylthiopyridine-4-carbonitrile (7) with MTC against Mycobacterium kansasii in the range of 8-4 mu mol/l. The antifungal activities of the compounds were relatively low. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0014-827x(99)00078-6
• 作为产物：
  描述：

  哌啶 、 2-氯-4-氰基吡啶 反应 1.0h， 以74%的产率得到2-哌啶-1-异烟腈
  参考文献：
  名称：

  New pyridine derivatives as potential antimicrobial agents

  摘要：

  A set of pyridine derivatives bearing a substituted alkylthio chain or a piperidyl ring in position 2 or 4 were synthesized, and their antimycobacterial and antifugal activities were evaluated. Chemical structures were confirmed by IR and NMR data, and by elemental analysis. Minimum inhibitory concentrations (MIC) were used for the evaluation of microbiological activity in vitro. The compounds were moderately active against both Mycobacterium tuberculosis and nontuberculous mycobacteria. The most active compound was 2-cyanomethylthiopyridine-4-carbonitrile (7) with MTC against Mycobacterium kansasii in the range of 8-4 mu mol/l. The antifungal activities of the compounds were relatively low. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0014-827x(99)00078-6

文献信息

• A study of the photochemically induced reaction of pyridine-2,4-dicarbonitrile with primary and secondary amines. A direct synthesis of aminocyano-pyridines
  作者：Rosanna Bernardi、Tullio Caronna、Sergio Morrocchi、Maurizio Ursini、Bruno M. Vittimberga

  DOI：10.1039/p19900000097

  日期：——

  A novel synthesis of alkylaminopyridinecarbonitriles by a photoinitiated substitution reaction between pyridine-2,4-dicarbonitrile and certain amines is described. The mechanism is discussed.

  描述了通过吡啶-2，4-二甲腈和某些胺之间的光引发的取代反应的烷基氨基吡啶甲腈的新颖合成。讨论了该机制。
• BERNARDI, ROSANNA;CARONNA, TULLIO;MORROCCHI, SERGIO;URSINI, MAURIZIO;VITT+, J. CHEM. SOC. PERKIN TRANS. PT 1,(1990) N, C. 97-100
  作者：BERNARDI, ROSANNA、CARONNA, TULLIO、MORROCCHI, SERGIO、URSINI, MAURIZIO、VITT+

  DOI：——

  日期：——