3-(1H-pyrazol-4-yl)benzoic Acid
CAS No.:
1002535-21-8
M. Wt:
188.183
M. Fa:
C10H8N2O2
InChI Key:
BXSUQWZHUHROLP-UHFFFAOYSA-N
Appearance:
White Solid
Names and Identifiers of 3-(1H-pyrazol-4-yl)benzoic Acid
CAS Number |
1002535-21-8 |
|---|---|
EC Number |
630-244-9 |
MDL Number |
MFCD06739075 |
IUPAC Name |
3-(1H-pyrazol-4-yl)benzoic acid |
InChI |
InChI=1S/C10H8N2O2/c13-10(14)8-3-1-2-7(4-8)9-5-11-12-6-9/h1-6H,(H,11,12)(H,13,14) |
InChIKey |
BXSUQWZHUHROLP-UHFFFAOYSA-N |
Canonical SMILES |
C1=CC(=CC(=C1)C(=O)O)C2=CNN=C2 |
UNSPSC Code |
12352100 |
Physical and chemical properties of 3-(1H-pyrazol-4-yl)benzoic Acid
Acidity coefficient |
4.06±0.10(Predicted) |
|---|---|
Boiling Point |
496.5±28.0 °C at 760 mmHg |
Density |
1.4±0.1 g/cm3 |
Exact Mass |
188.058578 |
Flash Point |
254.1±24.0 °C |
Index of Refraction |
1.645 |
LogP |
2.09 |
Molecular Formula |
C10H8N2O2 |
Molecular Weight |
188.183 |
PSA |
65.98000 |
Vapour Pressure |
0.0±1.3 mmHg at 25°C |
Safety Information of 3-(1H-pyrazol-4-yl)benzoic Acid
Applications of 3-(1H-pyrazol-4-yl)benzoic Acid
3-(1H-pyrazol-4-yl)benzoic acid has several applications across different fields:
- Pharmaceuticals: Its derivatives are investigated for their potential use as anti-inflammatory and antimicrobial agents.
- Materials Science: The compound is utilized in the synthesis of coordination polymers and metal-organic frameworks due to its ability to coordinate with various metal ions.
- Agriculture: Certain derivatives may be explored for use as agrochemicals, targeting specific plant diseases or pests.
Interaction Studies of 3-(1H-pyrazol-4-yl)benzoic Acid
Interaction studies involving 3-(1H-pyrazol-4-yl)benzoic acid often focus on its binding affinity with metal ions and other biological targets. For instance:
- Metal Complexes: The compound forms complexes with transition metals, which can alter their electronic properties and enhance catalytic activities.
- Biological Targets: Studies have shown that it interacts with specific enzymes or receptors, potentially modulating their activity and influencing biological pathways.
Biological Activity of 3-(1H-pyrazol-4-yl)benzoic Acid
Research indicates that 3-(1H-pyrazol-4-yl)benzoic acid exhibits various biological activities. It has been studied for its potential as an anti-inflammatory agent and has shown promise in inhibiting certain enzymes involved in inflammatory pathways. Additionally, derivatives of this compound have been explored for their antimicrobial properties, contributing to the development of new therapeutic agents against bacterial infections.
Physical sample testing spectrum (NMR) of 3-(1H-pyrazol-4-yl)benzoic Acid
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