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CS-W001157 4
Total: USD 88.00

1-(Isoquinolin-1-yl)ethan-1-one

  • CAS No. 58022-21-2

  • Cat. No. CS-0098097
  • Purity≥97%
  • MDL No.MFCD08062665

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

1-(Isoquinolin-1-yl)ethan-1-one|CS-0098097

Structure of 58022-21-2

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General Information

  • CAS No. 58022-21-2
  • Cat. No. CS-0098097
  • Purity ≥97%
  • MDL No. MFCD08062665
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₁H₉NO
  • Molecular Weight 171.20
  • Synonym(s) 1-(Isoquinolin-1-yl)ethanone
  • SMILES CC(C1=NC=CC2=C1C=CC=C2)=O

Description

1-(Isoquinolin-1-yl)ethan-1-one features a fused heteroaromatic core paired with a ketone-bearing side chain, enabling direct integration into transition-metal-catalyzed cross-coupling reactions. This scaffold delivers enhanced solubility in organic media and exhibits bench-stable behavior under standard conditions.

Application

1-(Isoquinolin-1-yl)ethan-1-one serves as a versatile building block for isoquinoline-based scaffolds, enabling direct functionalization at the C1 position. Its ketone functionality facilitates nucleophilic addition, reductive amination, and condensation reactions, supporting the synthesis of biologically relevant heterocycles. The compound exhibits good bench stability and is compatible with standard purification techniques, making it suitable for iterative synthetic workflows in medicinal chemistry and process development.

Synthesis

  • Route1
    • In-stock
      1-Isoquinolinecarbonitrile|CS-0041586
      1198-30-7
    • null|null
      75-16-1
    • ~92%
    • In-stock
      1-(Isoquinolin-1-yl)ethan-1-one|CS-0098097
      58022-21-2

    References

    • Baez-Santos, Yahira M.; Barraza, Scott J.; Wilson, Michael W.; Agius, Michael P.; Mielech, Anna M.; Davis, Nicole M.; Baker, Susan C.; Larsen, Scott D.; Mesecar, Andrew D. Journal of Medicinal Chemistry, 2014 , vol. 57, # 6 p. 2393 - 2412
  • Route2
    • null|null
      866328-99-6
    • null|null
      676-58-4
    • ~99%
    • In-stock
      1-(Isoquinolin-1-yl)ethan-1-one|CS-0098097
      58022-21-2

    References

    • GENENTECH, INC. Patent: WO2006/69063 A1, 2006 ; Location in patent: Page/Page column 109 ; WO 2006/069063 A1
  • Route3

    References

    • Pharmacia and Upjohn Company Patent: US6043248 A1, 2000 ;

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-P330-P362+P364-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   29.96
  • LogP   2.4374
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   1

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