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CS-W001157 4
Total: USD 88.00

2,6-Di(1H-pyrazol-1-yl)isonicotinic acid

  • CAS No. 600727-96-6

  • Cat. No. CS-0170312
  • Molecule weight255.24
  • Purity≥98%
  • MDL No.MFCD34165562

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

2,6-Di(1H-pyrazol-1-yl)isonicotinic acid|CS-0170312

Structure of 600727-96-6

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General Information

  • CAS No. 600727-96-6
  • Cat. No. CS-0170312
  • Purity ≥98%
  • MDL No. MFCD34165562
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₂H₉N₅O₂
  • Molecular Weight 255.24
  • Synonym(s) None
  • SMILES O=C(O)C=1C=C(N=C(C1)N2N=CC=C2)N3N=CC=C3

Description

This pyrazole-functionalized isonicotinic acid features two 1H-pyrazol-1-yl groups positioned at the 2 and 6 positions of the pyridine ring, creating a rigid, electron-rich scaffold ideal for coordination chemistry. The carboxylic acid moiety enables metal chelation, while the flanking heterocycles enhance solubility and stability in polar solvents. This structure supports applications in supramolecular assembly, luminescent materials, and catalytic ligand design.

Application

2,6-Di(1H-pyrazol-1-yl)isonicotinic acid serves as a versatile building block in the synthesis of functionalized heterocycles and bioactive scaffolds. Its pyrazole substituents confer enhanced solubility and hydrogen-bonding capacity, while the isonicotinic acid core enables coupling reactions with amines and alcohols under standard conditions. The molecule exhibits good bench stability and facilitates purification via recrystallization, making it well-suited for iterative synthesis in medicinal chemistry and materials science applications.

Safety Information

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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+P364-P405-P501

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Computational Chemistry Data

  • TPSA   85.83
  • LogP   1.1512
  • H_Acceptors   6
  • H_Donors   1
  • Rotatable_Bonds   3

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