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CS-W001157 4
Total: USD 88.00

1-Pyrimidin-4-yl-ethanone

  • CAS No. 39870-05-8

  • Cat. No. CS-0005388
  • Purity≥97%
  • MDL No.MFCD09263821

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

1-Pyrimidin-4-yl-ethanone|CS-0005388

Structure of 39870-05-8

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General Information

  • CAS No. 39870-05-8
  • Cat. No. CS-0005388
  • Purity ≥97%
  • MDL No. MFCD09263821
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₆H₆N₂O
  • Molecular Weight 122.12
  • Synonym(s) 1-(Pyrimidin-4-yl)ethanone
  • SMILES O=C(C)C1=NC=NC=C1

Description

1-Pyrimidin-4-yl-ethanone is a bench-stable, moisture-tolerant heterocyclic ketone featuring a pyrimidine ring linked to an acetyl group. This configuration enables direct integration into pharmaceutical intermediates and functional materials. The electron-deficient pyrimidine moiety enhances reactivity in nucleophilic substitution pathways, supporting efficient coupling strategies.

Application

1-Pyrimidin-4-yl-ethanone serves as a versatile building block in medicinal chemistry, enabling efficient construction of pyrimidine-based scaffolds. Its ketone functionality facilitates nucleophilic addition, reductive amination, and condensation reactions under standard conditions. The molecule exhibits good bench stability, ease of purification, and compatibility with common functional groups, making it well-suited for modular synthesis workflows in API development.

Synthesis

  • Route1
    • In-stock
      Pyrimidine|CS-0015301
      289-95-2
    • null|null
      75-07-0
    • ~49%
    • In-stock
      1-Pyrimidin-4-yl-ethanone|CS-0005388
      39870-05-8

    References

    • Dahal, Upendra P.; Jones, Jeffrey P.; Davis, John A.; Rock, Dan A. Drug Metabolism and Disposition, 2011 , vol. 39, # 12 p. 2355 - 2360
  • Route2

    References

    • SmithKline Corporation Patent: US3932641 A1, 1976 ;
  • Route3
    • null|null
      917-64-6
    • In-stock
      pyrimidine-4-carbonitrile|CS-W003442
      42839-04-3
    • ~37%
    • In-stock
      1-Pyrimidin-4-yl-ethanone|CS-0005388
      39870-05-8

    References

    • Cibulka, Radek; Hampl, Frantisek; Martinu, Tomas; Mazac, Jiri; Totevova, Sonja; Liska, Frantisek Collection of Czechoslovak Chemical Communications, 1999 , vol. 64, # 7 p. 1159 - 1179

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   42.85
  • LogP   0.6792
  • H_Acceptors   3
  • H_Donors   0
  • Rotatable_Bonds   1

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