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CS-W001157 4
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3-Isoquinolinecarbonitrile

  • CAS No. 26947-41-1

  • Cat. No. CS-0043954
  • Purity≥96%
  • MDL No.MFCD00075136

*For research and further manufacturing use only, not for direct human use.

3-Isoquinolinecarbonitrile|CS-0043954

Structure of 26947-41-1

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General Information

  • CAS No. 26947-41-1
  • Cat. No. CS-0043954
  • Purity ≥96%
  • MDL No. MFCD00075136
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₆N₂
  • Molecular Weight 154.17
  • Synonym(s) Isoquinoline-3-carbonitrile
  • SMILES N#CC1=CC2=C(C=N1)C=CC=C2

Description

3-Isoquinolinecarbonitrile was employed as analytical standard to study the thermal degradation of 2-chlorobenzylidenemalononitrile (CS riot control agent) at elevated temperatures.

Application

3-Isoquinolinecarbonitrile serves as a versatile building block for heterocyclic synthesis, enabling efficient access to isoquinoline-based scaffolds via palladium-catalyzed coupling and cyclization reactions. Its nitrile group exhibits robust functional group tolerance and facilitates downstream transformations such as hydrolysis or reduction, supporting diverse medicinal chemistry applications. The compound demonstrates excellent bench stability and ease of purification, making it well-suited for scalable synthetic workflows in API development.

Synthesis

  • Route1

    References

    • Langry, Kevin C. Organic Preparations and Procedures International, 1994 , vol. 26, # 4 p. 429 - 438
  • Route2

    References

    • Langry, Kevin C. Organic Preparations and Procedures International, 1994 , vol. 26, # 4 p. 429 - 438
  • Route3

    References

    • Langry, Kevin C. Organic Preparations and Procedures International, 1994 , vol. 26, # 4 p. 429 - 438

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302+H312+H332-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

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Computational Chemistry Data

  • TPSA   36.68
  • LogP   2.10648
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   0

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