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1-Chloroisoquinoline-5-carbonitrile

  • CAS No. 1231761-23-1

  • Cat. No. CS-0161779
  • Molecule weight188.61
  • Purity≥95%
  • MDL No.MFCD18250893

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

1-Chloroisoquinoline-5-carbonitrile|CS-0161779

Structure of 1231761-23-1

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General Information

  • CAS No. 1231761-23-1
  • Cat. No. CS-0161779
  • Purity ≥95%
  • MDL No. MFCD18250893
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₅ClN₂
  • Molecular Weight 188.61
  • Synonym(s) None
  • SMILES N#CC1=CC=CC2=C1C=CN=C2Cl

Description

1-Chloroisoquinoline-5-carbonitrile features a chlorine atom at the 1-position and a nitrile group at the 5-position of the isoquinoline scaffold. This electron-deficient heterocycle integrates readily into cross-coupling reactions, serving as a pivotal building block for pharmaceutical intermediates and functional materials.

Application

1-Chloroisoquinoline-5-carbonitrile serves as a versatile building block in medicinal chemistry, enabling direct functionalization at the C5 position via nucleophilic substitution. The chloro group exhibits high reactivity toward amines, thiols, and other nucleophiles under mild conditions, while the nitrile moiety provides compatibility with standard transformations such as hydrolysis or reduction. Its bench-stable nature and orthogonal reactivity profile facilitate efficient synthesis of isoquinoline-based scaffolds for drug discovery applications.

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   2.75988
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   0

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