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CS-W001157 4
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1-Isoquinolinecarbonitrile

  • CAS No. 1198-30-7

  • Cat. No. CS-0041586
  • Purity≥98%
  • MDL No.MFCD00134166

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

1-Isoquinolinecarbonitrile|CS-0041586

Structure of 1198-30-7

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General Information

  • CAS No. 1198-30-7
  • Cat. No. CS-0041586
  • Purity ≥98%
  • MDL No. MFCD00134166
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₆N₂
  • Molecular Weight 154.17
  • Synonym(s) Isoquinoline-1-carbonitrile
  • SMILES N#CC1=NC=CC2=C1C=CC=C2

Description

1-Isoquinolinecarbonitrile features a nitrile group fused to the isoquinoline core, delivering high electron deficiency and enhanced reactivity in transition metal-catalyzed coupling reactions. This rigid, planar structure facilitates efficient π-stacking and enables direct incorporation into advanced heterocyclic architectures under mild conditions.

Application

1-Isoquinolinecarbonitrile serves as a versatile building block in heterocyclic synthesis, enabling efficient access to isoquinoline-based scaffolds through nucleophilic addition and metal-catalyzed coupling reactions. Its nitrile group exhibits high bench stability and tolerates a range of functional groups, facilitating downstream transformations such as amidation, reduction, or cyclization. The molecule functions effectively in Pd- and Ni-catalyzed cross-coupling protocols, supporting the construction of complex pharmaceutical intermediates with predictable reactivity profiles.

Synthesis

  • Route1
    • 2-Benzoyl-1,2-dihydroisoquinoline-1-carbonitrile|CS-0314523
      844-25-7
    • ~96%
    • In-stock
      1-Isoquinolinecarbonitrile|CS-0041586
      1198-30-7

    References

    • Hung; Mooney; Prager; Ward Australian Journal of Chemistry, 1981 , vol. 34, # 1 p. 151 - 162
  • Route2
    • null|null
      1532-72-5
    • null|null
      7677-24-9
    • ~95%
    • In-stock
      1-Isoquinolinecarbonitrile|CS-0041586
      1198-30-7

    References

    • Elman, Bjoern; Moberg, Christina Tetrahedron, 1986 , vol. 42, # 1 p. 223 - 228
  • Route3
    • null|null
      3340-68-9
    • ~98%
    • In-stock
      1-Isoquinolinecarbonitrile|CS-0041586
      1198-30-7

    References

    • Rozwadowska, Maria; Brozda, Danuta Canadian Journal of Chemistry, 1980 , vol. 58, p. 1239 - 1242

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-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-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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