Lot numbers can be found on the outside label of a product:
4-(4H-1,2,4-Triazol-4-yl)benzoic acid
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CAS No. 157069-48-2
- Cat. No. CS-0110917
- Purity≥97%
- MDL No.MFCD06654839
*For research and further manufacturing use only, not for direct human use.
Structure of 157069-48-2
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General Information
- CAS No. 157069-48-2
- Cat. No. CS-0110917
- Purity ≥97%
- MDL No. MFCD06654839
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₇N₃O₂
- Molecular Weight 189.17
- Synonym(s) None
- SMILES O=C(O)C1=CC=C(C=C1)N2C=NN=C2
Description
4-(4H-1,2,4-Triazol-4-yl)benzoic acid integrates a rigid triazolyl moiety with a carboxylic acid group, enabling direct conjugation in bioconjugation and medicinal chemistry applications. The electron-deficient triazole ring enhances stability and modulates electronic properties in functional materials. This compound features high solubility in polar solvents and exhibits bench-stable handling under standard conditions.
Application
4-(4H-1,2,4-Triazol-4-yl)benzoic acid serves as a versatile building block for the synthesis of bioactive heterocycles and pharmaceutical intermediates. The molecule combines a carboxylic acid functionality with a robust 1,2,4-triazole moiety, enabling facile derivatization via amide coupling, esterification, or metal-catalyzed cross-coupling reactions. Its bench-stable nature and compatibility with diverse reaction conditions make it well-suited for iterative synthesis workflows in medicinal chemistry and process development.
Synthesis
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Route1
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167626-25-7 - ~99%
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In-stock
157069-48-2
References
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EP2103611 A1, ; Page/Page column 83 ;
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Route2
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In-stock
16114-05-9 -
150-13-0 - ~71%
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In-stock
157069-48-2
References
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Tetrahedron Letters, , vol. 51, # 4 p. 653 - 656
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Route3
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628-36-4 -
150-13-0
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122-51-0
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624-84-0
- ~24%
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In-stock
157069-48-2
References
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Dalton Transactions, , vol. 42, # 21 p. 7795 - 7802
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS07
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Signal Word : Warning
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UN#: N/A
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Class : N/A
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Packing Group : N/A
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Hazard Statements : H302-H315-H319-H335
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Precautionary Statements : P261-P280-P302+P352
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Quality Control
Computational Chemistry Data
- TPSA 68.01
- LogP 0.9655
- H_Acceptors 4
- H_Donors 1
- Rotatable_Bonds 2
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Key Words
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