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3-Methyl-2-(3-methylisoxazol-5-yl)butanoic acid

  • CAS No. 1478137-38-0

  • Cat. No. CS-0121092
  • Molecule weight183.20
  • Purity≥98%
  • MDL No.None

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

3-Methyl-2-(3-methylisoxazol-5-yl)butanoic acid|CS-0121092

Structure of 1478137-38-0

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General Information

  • CAS No. 1478137-38-0
  • Cat. No. CS-0121092
  • Purity ≥98%
  • MDL No. None
  • Storage -20°C, sealed storage, away from moisture
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₁₃NO₃
  • Molecular Weight 183.20
  • Synonym(s) 3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoic acid
  • SMILES O=C(O)C(C(C)C)C1=CC(C)=NO1

Description

This 3-methyl-2-(3-methylisoxazol-5-yl)butanoic acid features a sterically hindered isoxazole ring paired with a branched aliphatic chain, delivering enhanced metabolic stability. The carboxylic acid moiety enables direct coupling in peptide synthesis or derivatization workflows. The molecule exhibits bench-stable behavior under standard conditions and demonstrates favorable solubility profiles in common organic solvents.

Application

3-Methyl-2-(3-methylisoxazol-5-yl)butanoic acid serves as a versatile building block for bioactive heterocyclic scaffolds, enabling efficient access to isoxazole-containing pharmaceutical intermediates. Its α,β-unsaturated carboxylic acid motif facilitates conjugate additions, amidations, and metal-catalyzed couplings. The molecule exhibits good bench stability and tolerates common functional groups, simplifying purification and downstream transformations in medicinal chemistry workflows.

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   63.33
  • LogP   1.80722
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   3

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