2-(1-哌啶基)苯甲腈 | 72752-52-4

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 中文名称: 2-(1-哌啶基)苯甲腈
• 中文别名: 2-(1-哌啶基)苯腈
• 英文名称: 2-(piperidin-1-yl)benzonitrile
• 英文别名: 2-piperidin-1-ylbenzonitrile；2-piperidino-benzonitril；2-piperidin-1-yl-benzonitrile；2-(1-piperidinyl)benzonitrile；2-piperidino-benzonitrile；2-Piperidinobenzonitrile
• CAS: 72752-52-4
• 化学式: C₁₂H₁₄N₂
• mdl: MFCD00049221
• 分子量: 186.257
• InChiKey: MEBVSLLKZSAIGK-UHFFFAOYSA-N

物化性质

• 熔点：
  45 °C
• 沸点：
  122-125°C 1mm
• 密度：
  1.09±0.1 g/cm3(Predicted)
• 闪点：
  122-125°C/1mm
• 稳定性/保质期：

  远离氧化物。

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  27
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  6.1
• 安全说明：
  S22,S36/37/39
• 危险类别码：
  R20/21/22
• 海关编码：
  2933399090
• 包装等级：
  III
• 危险类别：
  6.1
• 危险品运输编号：
  3276
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  存放在密封容器中，并放置在阴凉、干燥处。储存地点需上锁，钥匙应由技术专家及其助手保管。同时，储存地点应远离氧化剂。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Piperidinobenzonitrile
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H411: Toxic to aquatic life with long lasting effects
H401: Toxic to aquatic life
P273: Avoid release to the environment

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Section 3. Composition/information on ingredients.
Ingredient name: 2-Piperidinobenzonitrile
CAS number: 72752-52-4

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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.

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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: C12 H14 N2
Molecular weight: 186.3

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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-(1-哌啶基)苯甲腈 在 sodium hydroxide 、 sodium tetrahydroborate 、 N-乙酰-L-谷氨酸 、 碘 、 magnesium 、 N,N'-二环己基碳二亚胺 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 异丙醇 、 丙酮 为溶剂， 反应 15.0h， 生成 瑞格列奈
  参考文献：
  名称：

  An Improved Process for Repaglinide via an Efficient and One Pot Process of (1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butan-1-amine – A Useful Intermediate

  摘要：

  本文描述了(1S)-3-甲基-1-(2-哌啶-1-基苯基)丁-1-胺(S-(+)-1)，瑞格列奈(2)的关键中间体的大规模合成的发展。优化并缩短了S-(+)-1的过程条件，包括亲核取代、Grignard反应、还原和分辨。与现有的方法相比，不需要的对映异构体R-(?)-1的消旋具有成本和总产率的显着优势。本文还描述了在S-(+)-1与苯乙酸衍生物3缩合合成2的过程中所得到的DcU副产物的控制。

  DOI：

  10.2533/chimia.2006.593
• 作为产物：
  描述：

  哌啶 、 邻氯苯腈 反应 6.0h， 以64.5 g的产率得到2-(1-哌啶基)苯甲腈
  参考文献：
  名称：

  An Improved Process for Repaglinide via an Efficient and One Pot Process of (1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butan-1-amine – A Useful Intermediate

  摘要：

  本文描述了(1S)-3-甲基-1-(2-哌啶-1-基苯基)丁-1-胺(S-(+)-1)，瑞格列奈(2)的关键中间体的大规模合成的发展。优化并缩短了S-(+)-1的过程条件，包括亲核取代、Grignard反应、还原和分辨。与现有的方法相比，不需要的对映异构体R-(?)-1的消旋具有成本和总产率的显着优势。本文还描述了在S-(+)-1与苯乙酸衍生物3缩合合成2的过程中所得到的DcU副产物的控制。

  DOI：

  10.2533/chimia.2006.593

文献信息

• [EN] SUBSTITUTED PIPERIDINES THAT INCREASE p53 ACTIVITY AND THE USES THEREOF<br/>[FR] PIPÉRIDINES SUBSTITUÉES QUI ACCROISSENT L'ACTIVITÉ DE P53, ET UTILISATIONS DE CES COMPOSÉS
  申请人：SCHERING CORP

  公开号：WO2011046771A1

  公开（公告）日：2011-04-21

  The present invention provides a compound of Formula (1) as described herein or a pharmaceutically acceptable salt, solvate or ester thereof. The compounds are useful as inhibitors of the HDM2 protein. Also disclosed are pharmaceutical compositions comprising the above compounds and methods of treating cancer using the same.