5-Methyl-4-nitro-3-isoxazolecarboxylic acid

Name: 5-Methyl-4-nitro-3-isoxazolecarboxylic acid
Brand: ChemScene
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CAS No. 960225-75-6
Cat. No. CS-W005689
Molecule weight172.10
Purity≥97%
MDL No.MFCD11520861

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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5-Methyl-4-nitro-3-isoxazolecarboxylic acid|CS-W005689

Structure of 960225-75-6

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General Information

CAS No. 960225-75-6
Cat. No. CS-W005689
Purity ≥97%
MDL No. MFCD11520861
Storage -20°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₅H₄N₂O₅
Molecular Weight 172.10
Synonym(s) 7-CHLO RO-6-FLUORO-1-(4-FLUORPHENYL)-1 4-DIHYDR O-4-OXO-3-QUINOLINECARBOXYLIC ACID
SMILES CC1=C([N+]([O-])=O)C(C(O)=O)=NO1

Description

5-Methyl-4-nitro-3-isoxazolecarboxylic acid features a fused isoxazole ring system with complementary electron-withdrawing and donor substituents. This configuration enhances reactivity in coupling processes, enabling efficient integration into bioconjugates and pharmaceutical intermediates under mild conditions.

Application

5-Methyl-4-nitro-3-isoxazolecarboxylic acid serves as a versatile building block for heterocyclic synthesis, enabling efficient access to substituted isoxazole scaffolds via standard functional group manipulations. Its nitro and carboxylic acid groups provide orthogonal reactivity for coupling, reduction, and derivatization, while the methyl substituent enhances metabolic stability in downstream applications. The compound exhibits good bench stability and facilitates straightforward purification, making it well-suited for medicinal chemistry campaigns and process development workflows.

Synthesis

Route1
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  3405-77-4
- ~80%
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  960225-75-6
References
- Trukhacheva; Levina; Grigor'ev; Arzamastsev; Dalinger; Vatsadze; Popova; Shevelev; Granik Russian Chemical Bulletin, 2005 , vol. 54, # 12 p. 2813 - 2819

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
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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Computational Chemistry Data

TPSA 106.47
LogP 0.58942
H_Acceptors 5
H_Donors 1
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Nitro compounds

Building Blocks Skeleton Aromatic heterocycle compounds Isoxazole compounds

Key Words

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5-Methyl-4-nitro-3-isoxazolecarboxylic acid

CAS No. 960225-75-6

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