Lot numbers can be found on the outside label of a product:
Methyl 4-nitro-1H-pyrazole-5-carboxylate
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CAS No. 138786-86-4
- Cat. No. CS-W009019
- Purity≥98%
- MDL No.MFCD00505604
*For research and further manufacturing use only, not for direct human use.
Structure of 138786-86-4
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General Information
- CAS No. 138786-86-4
- Cat. No. CS-W009019
- Purity ≥98%
- MDL No. MFCD00505604
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₅H₅N₃O₄
- Molecular Weight None
- Synonym(s) methyl-4-nitropyrazole-3-carboxylic acid
- SMILES [O-][N+](C1=CNN=C1C(OC)=O)=O
Description
Methyl 4-nitro-1H-pyrazole-5-carboxylate features a bench-stable pyrazole core with a nitro group at the 4-position and a methyl ester at the 5-position, enabling direct incorporation into diverse synthetic sequences. The electron-deficient heterocycle facilitates nucleophilic substitution and transition metal-catalyzed coupling reactions. This compound serves as a key building block for bioactive molecules and functional materials.
Application
Methyl 4-nitro-1H-pyrazole-5-carboxylate serves as a versatile heterocyclic building block for medicinal chemistry and agrochemical synthesis. The nitro group at C4 enables subsequent reduction to an amine, while the ester functionality supports palladium-catalyzed cross-coupling reactions and hydrolysis to the carboxylic acid. Its bench-stable nature and compatibility with diverse functional groups facilitate efficient access to substituted pyrazole scaffolds in multi-step syntheses.
Synthesis
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Route1
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67-56-1 -
In-stock
5334-40-7 - ~99%
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In-stock
138786-86-4
References
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La Rosa, Salvatore; Benicchi, Tiziana; Bettinetti, Laura; Ceccarelli, Ilaria; Diodato, Enrica; Federico, Cesare; Fiengo, Pasquale; Franceschini, Davide; Gokce, Ozgun; Heitz, Freddy; Lazzeroni, Giulia; Luthi-Carter, Ruth; Magnoni, Letizia; Miragliotta, Vincenzo; Scali, Carla; Valacchi, Michela ACS Medicinal Chemistry Letters, 2013 , vol. 4, # 10 p. 979 - 984
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Route2
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In-stock
5334-40-7
- ~%
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In-stock
138786-86-4
References
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US2010/21420 A1, ;
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Route3
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67-56-1
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7719-09-7
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In-stock
5334-40-7
- ~99%
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In-stock
138786-86-4
References
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ASTEX THERAPEUTICS LIMITED Patent: WO2008/9954 A1, 2008 ; Location in patent: Page/Page column 83-84; 105 ; WO 2008/009954 A1
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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 : H315-H319
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Precautionary Statements : P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362+P364
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Quality Control
Computational Chemistry Data
- TPSA 98.12
- LogP 0.1045
- H_Acceptors 5
- H_Donors 1
- Rotatable_Bonds 2
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Key Words
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