1-乙酰基哌啶-4-甲腈 | 25503-91-7

• 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: 1-乙酰基哌啶-4-甲腈
• 英文名称: N-acetyl-4-piperidinecarbonitrile
• 英文别名: 1-acetylpiperidine-4-carbonitrile；1-acetyl-4-cyanopiperidine；1-acetyl-piperidine-4-carbonitrile
• CAS: 25503-91-7
• 化学式: C₈H₁₂N₂O
• 分子量: 152.196
• InChiKey: NFDGRMQIOHRQHF-UHFFFAOYSA-N

物化性质

• 沸点：
  140 °C
• 溶解度：
  可溶于氯仿、二氯甲烷、乙醇、乙醚、甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  44.1
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 安全说明：
  S36/37
• 危险类别码：
  R20/21/22
• 海关编码：
  2933399090
• 危险品运输编号：
  UN 3276

SDS

Name:	1-Acetylpiperidine-4-carbonitrile 97% Material Safety Data Sheet
Synonym:
CAS:	25503-91-7

Section 1 - Chemical Product MSDS Name:1-Acetylpiperidine-4-carbonitrile 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
25503-91-7	1-Acetylpiperidine-4-carbonitrile	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 25503-91-7: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 140 deg C
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H12N2O
Molecular Weight: 152

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, bases.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 25503-91-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Acetylpiperidine-4-carbonitrile - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: NITRILES, LIQUID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 25503-91-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 25503-91-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 25503-91-7 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1-乙酰基哌啶-4-甲腈 在 羟胺 作用下， 以 乙醇 、 水 为溶剂， 反应 12.0h， 以93%的产率得到(E)-1-acetyl-N'-hydroxypiperidine-4-carboximidamide
  参考文献：
  名称：

  HPK1抑制剂、其制备方法、药物组合物及其应用

  摘要：

  本发明公开了一种HPK1抑制剂、其制备方法、药物组合物及其应用。具体公开了如式I或II所示的化合物或其药学上可接受的盐。本发明化合物结构新颖，活性和选择性较好。

  公开号：

  CN114805330A
• 作为产物：
  描述：

  1-乙酰基-4-哌啶甲酸 、 乙腈 以 N-甲基吡咯烷酮 为溶剂， 反应 0.07h， 以63%的产率得到1-乙酰基哌啶-4-甲腈
  参考文献：
  名称：

  使用电阻加热的流动反应器在高温/高压条件下进行连续流动合成

  摘要：

  本文提出了一种便宜，易于建造且有效的电阻加热反应器，用于在高温和高压下进行连续流合成。使用电流直接对反应器进行快速加热，并且能够分别快速输送高达400°C和200 bar的温度和压力。该反应器的高温和高压应用是安全进行的，并通过选择的转化（例如酯化，酯交换和使用超临界乙醇，甲醇和乙腈将羧酸直接转化为腈反应）进行了证明。反应温度在300到400°C之间，具有出色的转化率和良好的分离产物收率。Diels–Alder反应的实例还可以在高达300°C的温度下以高收率进行。

  DOI：

  10.1021/acs.oprd.7b00063

文献信息

• [EN] AZETIDIN-3-YLMETHANOL DERIVATIVES AS CCR6 RECEPTOR MODULATORS<br/>[FR] DÉRIVÉS D'AZÉTIDIN-3-YLMÉTHANOL EN TANT QUE MODULATEURS DU RÉCEPTEUR CCR6
  申请人：IDORSIA PHARMACEUTICALS LTD

  公开号：WO2021219849A1

  公开（公告）日：2021-11-04

  The present invention relates to compounds of Formula (I), their synthesis and use as CCR6 receptor modulators for the treatment or prevention of various diseases, conditions or disorders.

  本发明涉及式(I)化合物，其合成以及作为CCR6受体调节剂用于治疗或预防各种疾病、状况或障碍。
• Parallel Synthesis of 1<i>H-</i>Pyrazolo[3,4-<i>d</i>]pyrimidines via Condensation of <i>N</i>-Pyrazolylamides and Nitriles
  作者：Akshay A. Shah、Lois K. Chenard、Joseph W. Tucker、Christopher J. Helal

  DOI：10.1021/acscombsci.7b00116

  日期：2017.11.13

  A novel parallel medicinal chemistry (PMC)-enabled synthesis of 1H-pyrazolo[3,4-d]pyrimidines employing condensation of easily accessible N-pyrazolylamides and nitriles has been developed. The presented studies describe singleton and library enablements that allowed rapid generation of molecular diversity to examine C4 and C6 vectors. This chemistry enabled access to challenging alkyl substituents

  已开发出一种新颖的平行药物化学（PMC）合成1 H-吡唑并[3,4- d ]嘧啶的方法，该方法采用易于获得的N-吡唑烷基酰胺和腈的缩合反应。提出的研究描述了单例和库使能，其允许快速产生分子多样性来检查C4和C6载体。这种化学性质使人们能够使用具有挑战性的烷基取代基，从而扩大了整个化学空间，使其超过了典型的C（sp 2）–C（sp 2）偶联和S N Ar转化所能提供的空间。此外，讨论了允许使用更大和更多样化的酰胺和羧酸作为腈前体的单体基团互变。
• [EN] 1,4-DISUBSTITUTED PIPERIDINE DERIVATIVES AND THEIR USE AS 11-BETAHSD1 INHIBITORS<br/>[FR] DERIVES DE PIPERIDINE 1,4 DISUBSTITUEE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE 11-BETAHSD1
  申请人：ASTRAZENECA AB

  公开号：WO2004033427A1

  公开（公告）日：2004-04-22

  The use of a compound of formula (I) in the manufacture of a medicament for use in the inhibition of 11βHSD1 is described.

  使用式(I)的化合物制造用于抑制11βHSD1的药物。
• HETEROCYCLIC ANTIVIRAL COMPOUNDS
  申请人：Li Jim

  公开号：US20100111900A1

  公开（公告）日：2010-05-06

  Compounds having the formula I wherein R 1 , R 2 , R 3a , R 3b , R 3c , R 4 , R 5 and p are as defined herein are Hepatitis C virus NS5b polymerase inhibitors. Also disclosed are compositions and methods for treating an HCV infection and inhibiting HCV replication.

  具有以下化学式I的化合物，其中R1、R2、R3a、R3b、R3c、R4、R5和p的定义如本文所述，是丙型肝炎病毒NS5b聚合酶抑制剂。还公开了用于治疗HCV感染和抑制HCV复制的组合物和方法。
• Benzoylpiperidylalkylindoles
  申请人：American Hoechst Corporation

  公开号：US04046900A1

  公开（公告）日：1977-09-06

  New benzoylpiperidylalkylindoles and related compounds possessing tranquilizing, anti-hypertensive and analgesic properties and a process for the preparation thereof are described.

  描述了具有镇静、降压和镇痛特性的新苯甲酰哌啶基烷基吲哚类化合物及相关化合物，以及其制备方法。