Lot numbers can be found on the outside label of a product:
Dimethyl 1H-pyrazole-3,5-dicarboxylate
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CAS No. 4077-76-3
- Cat. No. CS-W000535
- Purity≥96%
- MDL No.MFCD00975602
*For research and further manufacturing use only, not for direct human use.
Structure of 4077-76-3
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General Information
- CAS No. 4077-76-3
- Cat. No. CS-W000535
- Purity ≥96%
- MDL No. MFCD00975602
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₇H₈N₂O₄
- Molecular Weight 184.15
- Synonym(s) Pyrazole-3,5-dicarboxylic acid dimethyl ester
- SMILES COC(=O)c1cc([nH]n1)C(=O)OC
Description
Dimethyl 1H-pyrazole-3,5-dicarboxylate features a symmetric pyrazole core with two ester-functionalized positions, enabling straightforward derivatization in heterocyclic synthesis. This bench-stable reagent integrates readily into transition-metal-catalyzed coupling protocols and serves as a key scaffold for bioactive molecule development.
Application
Dimethyl 1H-pyrazole-3,5-dicarboxylate serves as a versatile building block in heterocyclic synthesis, enabling efficient access to substituted pyrazoles via standard condensation and cyclization protocols. Its dual ester functionality provides orthogonal reactivity for sequential transformations, while the pyrazole core offers excellent bench stability and compatibility with common reaction conditions. The compound facilitates the construction of bioactive scaffolds found in medicinal chemistry campaigns and is readily purified by flash chromatography or recrystallization.
Synthesis
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Route1
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67-56-1 -
In-stock
3112-31-0 - ~97%
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In-stock
4077-76-3
References
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Askew, Benny C.; Bednar, Rodney A.; Bednar, Bohumil; Claremon, David A.; Cook, Jacquelynn J.; McIntyre, Charles J.; Hunt, Cecila A.; Gould, Robert J.; Lynch, Robert J.; Lynch Jr., Joseph J.; Gaul, Stanley L.; Stranieri, Maria T.; Sitko, Gary R.; Holahan, Marie A.; Glass, Joan D.; Hamill, Terrence; Gorham, Lynn M.; Prueksaritanont, Thomayant; Baldwin, John J.; Hartman, George D. Journal of Medicinal Chemistry, 1997 , vol. 40, # 12 p. 1779 - 1788
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Route2
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In-stock
3112-31-0
- ~%
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In-stock
4077-76-3
References
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Merck and Co., Inc. Patent: US5821241 A1, 1998 ;
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Route3
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152327-57-6
- ~86%
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In-stock
4077-76-3
References
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Supurgibekov, Murat B.; Cantillo, David; Kappe, C. Oliver; Surya Prakash; Nikolaev, Valerij A. Organic and Biomolecular Chemistry, 2014 , vol. 12, # 4 p. 682 - 689
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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-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 81.28
- LogP -0.0171
- H_Acceptors 5
- H_Donors 1
- Rotatable_Bonds 2
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Key Words
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