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CS-W001157 4
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4-Pyrimidin-2-yl-benzoic acid

  • CAS No. 199678-12-1

  • Cat. No. CS-W022236
  • Molecule weight200.19
  • Purity≥98%
  • MDL No.MFCD01318668

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

4-Pyrimidin-2-yl-benzoic acid|CS-W022236

Structure of 199678-12-1

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General Information

  • CAS No. 199678-12-1
  • Cat. No. CS-W022236
  • Purity ≥98%
  • MDL No. MFCD01318668
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₁H₈N₂O₂
  • Molecular Weight 200.19
  • Synonym(s) 4-(Pyrimidin-2-yl)benzoic acid
  • SMILES N1=C(N=CC=C1)C2=CC=C(C(=O)O)C=C2

Description

4-Pyrimidin-2-yl-benzoic acid features a rigid, planar architecture integrating a pyrimidine ring with a benzoic acid moiety. This arrangement enables strong π–π stacking and directional hydrogen bonding, enhancing its utility in crystal engineering and supramolecular assembly. The carboxylic acid group facilitates derivatization under standard coupling conditions.

Application

4-Pyrimidin-2-yl-benzoic acid serves as a versatile building block for constructing biologically active heterocyclic scaffolds. Its dual aromatic systems enable efficient coupling reactions, while the carboxylic acid group facilitates direct derivatization or amide formation under standard conditions. The molecule exhibits good bench stability and clean purification profiles, making it well-suited for medicinal chemistry campaigns requiring modular scaffold assembly.

Synthesis

  • Route1

    References

    • WYETH Patent: US2006/287522 A1, 2006 ; Location in patent: Page/Page column 51 ; US 20060287522 A1
  • Route2

    References

    • Bioorganic and Medicinal Chemistry Letters, , vol. 15, # 3 p. 631 - 634
  • Route3

    References

    • Bioorganic and Medicinal Chemistry Letters, , vol. 15, # 3 p. 631 - 634

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

Quality Control

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Computational Chemistry Data

  • TPSA   63.08
  • LogP   1.8418
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   2

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