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3-Methyl-2-(3-oxo-2,3-dihydroisoxazol-5-yl)butanoic acid

  • CAS No. 1556044-98-4

  • Cat. No. CS-0374198
  • Molecule weight185.18
  • Purity≥98%
  • MDL No.None

*For research and further manufacturing use only, not for direct human use.

3-Methyl-2-(3-oxo-2,3-dihydroisoxazol-5-yl)butanoic acid|CS-0374198

Structure of 1556044-98-4

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General Information

  • CAS No. 1556044-98-4
  • Cat. No. CS-0374198
  • Purity ≥98%
  • MDL No. None
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₁₁NO₄
  • Molecular Weight 185.18
  • Synonym(s) None
  • SMILES O=C1C=C(C(C(C)C)C(O)=O)ON1

Description

This 3-methyl-2-(3-oxo-2,3-dihydroisoxazol-5-yl)butanoic acid features a sterically hindered α,β-unsaturated carbonyl system paired with a reactive oxazolone ring, enabling direct integration into heterocyclic scaffolds. The molecule exhibits bench-stable handling and facilitates efficient cyclization under mild conditions, streamlining access to functionalized isoxazole derivatives in synthetic medicinal chemistry workflows.

Application

3-Methyl-2-(3-oxo-2,3-dihydroisoxazol-5-yl)butanoic acid serves as a versatile building block for heterocyclic synthesis, enabling efficient access to isoxazole-fused scaffolds. Its α,β-unsaturated carbonyl system facilitates Michael additions and cycloaddition reactions, while the carboxylic acid group supports direct derivatization or activation. The molecule exhibits good bench stability and compatibility with standard purification methods, making it suitable for iterative medicinal chemistry campaigns and process-scale applications.

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 : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

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Computational Chemistry Data

  • TPSA   83.3
  • LogP   0.7921
  • H_Acceptors   3
  • H_Donors   2
  • Rotatable_Bonds   3

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