Lot numbers can be found on the outside label of a product:
3,5-Dimethyl-4-nitroisoxazole
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CAS No. 1123-49-5
- Cat. No. CS-0085266
- Purity≥97%
- MDL No.MFCD00051656
*For research and further manufacturing use only, not for direct human use.
Structure of 1123-49-5
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General Information
- CAS No. 1123-49-5
- Cat. No. CS-0085266
- Purity ≥97%
- MDL No. MFCD00051656
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₅H₆N₂O₃
- Molecular Weight 142.11
- Synonym(s) 3,5-dimethyl-4-nitro-1,2-oxazole
- SMILES O=[N+](C1=C(C)ON=C1C)[O-]
Description
3,5-Dimethyl-4-nitroisoxazole is a bench-stable, electron-deficient isoxazole derivative featuring two methyl groups at the 3- and 5-positions and a nitro group at the 4-position. This substitution pattern enhances regioselectivity in cycloaddition reactions and imparts stability under standard handling conditions. The molecule serves as a key building block for heterocyclic synthesis, particularly in the development of bioactive compounds and functional materials.
Application
3,5-Dimethyl-4-nitroisoxazole serves as a stable, bench-ready building block for heterocyclic synthesis, enabling efficient access to substituted isoxazoles via standard reduction and functionalization protocols. Its nitro group facilitates selective transformations while the methyl substituents enhance solubility and stability, supporting reliable purification and compatibility with common coupling reactions in medicinal chemistry workflows.
Synthesis
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Route1
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In-stock
300-87-8 - ~96%
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In-stock
1123-49-5
References
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Zhang, Jinlong; Liu, Xihong; Ma, Xiaojuan; Wang, Rui Chemical Communications, 2013 , vol. 49, # 81 p. 9329 - 9331
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Route2
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186581-53-3 -
1122-05-0 - ~77%
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In-stock
1123-49-5
References
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Nesi, Rodolfo; Giomi, Donatella; Turchi, Stefania; Tedeschi, Piero; Ponticelli, Fabio Gazzetta Chimica Italiana, 1993 , vol. 123, # 11 p. 633 - 636
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Route3
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108560-92-5
- ~19%
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In-stock
1123-49-5
References
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Fruttero, Roberta; Calvino, Rosella; Ferrarotti, Bruno; Gasco, Alberto; Aime, Silvio; et al. Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1987 , p. 523 - 530
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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-H335
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Precautionary Statements : P261-P264-P271-P280-P302+P352-P304+P340-P362+P364-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 69.17
- LogP 1.19964
- H_Acceptors 4
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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