Lot numbers can be found on the outside label of a product:
Methyl 1-methyl-4-nitro-1H-pyrazole-3-carboxylate
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CAS No. 400877-57-8
- Cat. No. CS-0049223
- Purity≥97%
- MDL No.MFCD19443825
*For research and further manufacturing use only, not for direct human use.
Structure of 400877-57-8
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General Information
- CAS No. 400877-57-8
- Cat. No. CS-0049223
- Purity ≥97%
- MDL No. MFCD19443825
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₆H₇N₃O₄
- Molecular Weight 185.14
- Synonym(s) Methyl 1-Methyl-4-nitropyrazole-3-carboxylate
- SMILES COC(=O)C1=NN(C)C=C1[N+]([O-])=O
Description
Methyl 1-methyl-4-nitro-1H-pyrazole-3-carboxylate features a nitro-substituted pyrazole core paired with a methyl ester, enabling direct integration into heterocyclic synthesis. The electron-deficient pyrazole ring facilitates nucleophilic substitution, while the bench-stable ester group supports straightforward derivatization under standard conditions.
Application
Methyl 1-methyl-4-nitro-1H-pyrazole-3-carboxylate serves as a versatile building block in heterocyclic synthesis, enabling efficient access to functionalized pyrazole scaffolds. The nitro group facilitates subsequent reduction and coupling reactions, while the ester moiety supports orthogonal transformations. Its bench-stable nature and compatibility with standard synthetic protocols make it well-suited for medicinal chemistry and process development workflows.
Synthesis
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Route1
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In-stock
138786-86-4 - ~84%
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In-stock
400877-57-8
References
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F. HOFFMANN-LA ROCHE AG Patent: WO2003/106459 A1, 2003 ; Location in patent: Page 162 ;
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Route2
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In-stock
138786-86-4
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74-88-4 - ~79%
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In-stock
400877-57-8
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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References
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Sunesis Pharmaceuticals, Inc. Patent: US2007/27166 A1, 2007 ; Location in patent: Page/Page column 79 ; US 20070027166 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 : 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 87.26
- LogP 0.1149
- H_Acceptors 6
- H_Donors 0
- Rotatable_Bonds 2
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Key Words
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