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2-Bromo-1-(1-methyl-1H-pyrazol-4-yl)ethan-1-one

  • CAS No. 706819-66-1

  • Cat. No. CS-0093913
  • Purity≥97%
  • MDL No.MFCD11182388

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

2-Bromo-1-(1-methyl-1H-pyrazol-4-yl)ethan-1-one|CS-0093913

Structure of 706819-66-1

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General Information

  • CAS No. 706819-66-1
  • Cat. No. CS-0093913
  • Purity ≥97%
  • MDL No. MFCD11182388
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₆H₇BrN₂O
  • Molecular Weight 203.04
  • Synonym(s) Ethanone, 2-bromo-1-(1-methyl-1H-pyrazol-4-yl)- (9CI)
  • SMILES CN1N=CC(C(CBr)=O)=C1

Description

2-Bromo-1-(1-methyl-1H-pyrazol-4-yl)ethan-1-one features a brominated ketone moiety flanked by a methyl-substituted pyrazole ring, enabling direct incorporation into cross-coupling reactions. This bench-stable compound serves as a key electrophilic synthon for constructing functionalized heterocycles in medicinal chemistry and materials science.

Application

2-Bromo-1-(1-methyl-1H-pyrazol-4-yl)ethan-1-one serves as a versatile building block for constructing pyrazole-based heterocycles and bioactive molecules. The bromoacetyl moiety enables efficient nucleophilic substitution, Suzuki coupling, and cyclization reactions under standard conditions. Its bench-stable nature and compatibility with diverse functional groups facilitate straightforward purification and integration into medicinal chemistry workflows.

Synthesis

  • Route1

    References

    • Pfizer Inc. Patent: US2012/214791 A1, 2012 ; Location in patent: Page/Page column 21 ; US 20120214791 A1
  • Route2
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      10035-10-6
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      79583-19-0
    • ~%
    • In-stock
      2-Bromo-1-(1-methyl-1H-pyrazol-4-yl)ethan-1-one|CS-0093913
      706819-66-1

    References

    • ONO PHARMACEUTICAL CO., LTD.; COURTNEY, Steve; YARNOLD, Chris; FLANAGAN, Stuart; BRACE, Gareth; BARKER, John; ICHIHARA, Osamu; GADOULEAU, Elise; RICHARDSON, Anthony; KONDO, Takashi; IMAGAWA, Akira; NAKATANI, Shingo; SUZUKI, Ryo; KOUYAMA, Sho Patent: WO2013/93484 A1, 2013 ; Location in patent: Page/Page column 230; 231 ;
  • Route3

    References

    • ONO PHARMACEUTICAL CO., LTD.; COURTNEY, Steve; YARNOLD, Chris; FLANAGAN, Stuart; BRACE, Gareth; BARKER, John; ICHIHARA, Osamu; GADOULEAU, Elise; RICHARDSON, Anthony; KONDO, Takashi; IMAGAWA, Akira; NAKATANI, Shingo; SUZUKI, Ryo; KOUYAMA, Sho Patent: WO2013/93484 A1, 2013 ;

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS05
Signal Word : Danger
UN#: 3261
Class : 8
Packing Group : Ⅱ
Hazard Statements : H290-H314
Precautionary Statements : P234-P260-P264-P280-P301+P330+P331-P304+P340-P363-P390-P405-P406-P501

Quality Control

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Computational Chemistry Data

  • TPSA   34.89
  • LogP   0.9977
  • H_Acceptors   3
  • H_Donors   0
  • Rotatable_Bonds   2

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