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CS-W001157 4
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3-(1H-pyrrol-1-yl)benzoic acid

  • CAS No. 61471-45-2

  • Cat. No. CS-0117149
  • Purity≥98%
  • MDL No.None

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

3-(1H-pyrrol-1-yl)benzoic acid|CS-0117149

Structure of 61471-45-2

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General Information

  • CAS No. 61471-45-2
  • Cat. No. CS-0117149
  • Purity ≥98%
  • MDL No. None
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₁H₉NO₂
  • Molecular Weight 187.19
  • Synonym(s) 3-pyrrol-1-yl-benzoic acid
  • SMILES O=C(O)C1=CC=CC(N2C=CC=C2)=C1

Description

This pyrrole-substituted benzoic acid integrates a conjugated heterocyclic moiety that enhances electronic delocalization and facilitates coupling reactions. The ortho-positioned pyrrol-1-yl group imparts distinct spectral characteristics and enables functionalization in synthetic routes requiring polar, electron-rich aryl handles.

Application

3-(1H-Pyrrol-1-yl)benzoic acid serves as a versatile building block for bioactive heterocycles and pharmaceutical intermediates. Its conjugated aryl-pyrrole architecture enables reliable coupling reactions and facilitates integration into larger molecular frameworks. The carboxylic acid group offers straightforward derivatization options, while the pyrrole moiety provides moderate stability and predictable reactivity under standard synthetic conditions. This compound functions effectively in amide formation, esterification, and transition-metal-catalyzed cross-coupling protocols, making it a practical choice for medicinal chemistry and process development workflows.

Synthesis

  • Route1
    • null|null
      696-59-3
    • In-stock
      3-Aminobenzoic acid|CS-W019987
      99-05-8
    • ~58%
    • In-stock
      3-(1H-pyrrol-1-yl)benzoic acid|CS-0117149
      61471-45-2

    References

    • Journal of Medicinal Chemistry, , vol. 51, # 24 p. 7843 - 7854

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H315-H319-H335
Precautionary Statements : P261-P264-P271-P280-P302+P352-P304+P340-P362-P501

Quality Control

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Computational Chemistry Data

  • TPSA   42.23
  • LogP   2.1755
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   2

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