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CS-W001157 4
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4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid

  • CAS No. 15898-26-7

  • Cat. No. CS-0061294
  • Purity≥97%
  • MDL No.MFCD00453921

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

4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid|CS-0061294

Structure of 15898-26-7

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General Information

  • CAS No. 15898-26-7
  • Cat. No. CS-0061294
  • Purity ≥97%
  • MDL No. MFCD00453921
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₃H₁₃NO₂
  • Molecular Weight 215.25
  • Synonym(s) BUTTPARK 19\07-90
  • SMILES O=C(O)C1=CC=C(N2C(C)=CC=C2C)C=C1

Description

This pyrrole-functionalized benzoic acid integrates a sterically hindered, electron-rich pyrrol-1-yl moiety at the para position, enabling robust conjugation in bioconjugation and materials chemistry. The carboxylic acid group facilitates straightforward derivatization under standard coupling conditions.

Application

4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid serves as a versatile building block for the synthesis of biologically relevant heterocyclic scaffolds. The pyrrole ring exhibits robust stability under standard reaction conditions and enables efficient coupling transformations via its carboxylic acid functionality. Its moderate lipophilicity and defined regiochemistry facilitate downstream derivatization in medicinal chemistry campaigns, particularly in the construction of kinase inhibitors and other targeted therapeutics.

Synthesis

  • Route1

    References

    • METHYLGENE, INC. Patent: WO2005/30704 A1, 2005 ; Location in patent: Page/Page column 230-231 ;
  • Route2
    • 1-(4-Bromophenyl)-2,5-dimethyl-1H-pyrrole|CS-0192532
      5044-24-6
    • ~%
    • In-stock
      4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid|CS-0061294
      15898-26-7

    References

    • Journal of the American Chemical Society, , vol. 66, p. 840
  • Route3

    References

    • Journal of the American Chemical Society, , vol. 66, p. 840

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-P405-P501

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Computational Chemistry Data

  • TPSA   42.23
  • LogP   2.79234
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   2

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