3,5-Dimethyl-4-nitroisoxazole

Name: 3,5-Dimethyl-4-nitroisoxazole
Brand: ChemScene
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CAS No. 1123-49-5
Cat. No. CS-0085266
Purity≥97%
MDL No.MFCD00051656

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FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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3,5-Dimethyl-4-nitroisoxazole|CS-0085266

Structure of 1123-49-5

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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.

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-]

Computational Chemistry Data

TPSA 69.17
LogP 1.19964
H_Acceptors 4
H_Donors 0
Rotatable_Bonds 1

Safety Information

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GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H315-H319-H335
Precautionary Statements : P261-P264-P271-P280-P302+P352-P304+P340-P362+P364-P405-P501

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Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Isoxazole compounds

Key Words

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3,5-Dimethyl-4-nitroisoxazole

CAS No. 1123-49-5

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