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CS-W001157 4
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2-Methyl-4-phenylbutanoic acid

  • CAS No. 1949-41-3

  • Cat. No. CS-0196931
  • Molecule weight178.23
  • Purity≥97%
  • MDL No.None

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

2-Methyl-4-phenylbutanoic acid|CS-0196931

Structure of 1949-41-3

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General Information

  • CAS No. 1949-41-3
  • Cat. No. CS-0196931
  • Purity ≥97%
  • MDL No. None
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₁H₁₄O₂
  • Molecular Weight 178.23
  • Synonym(s) α-Methylbenzenebutyric acid
  • SMILES CC(CCC1=CC=CC=C1)C(=O)O

Description

2-Methyl-4-phenylbutanoic acid features a benzylic carboxylic acid moiety flanked by a methyl group and a phenyl ring, offering enhanced stability and defined steric profile. This structural motif enables direct incorporation into bioactive scaffolds, particularly in pharmaceutical intermediates requiring lipophilic character and metabolic resilience under standard conditions.

Application

2-Methyl-4-phenylbutanoic acid serves as a versatile building block in medicinal chemistry, enabling the synthesis of bioactive molecules through standard carboxylic acid transformations. Its benzylic methyl group enhances metabolic stability, while the α,β-unsaturated system supports conjugate addition and cyclization pathways. The compound exhibits excellent bench stability and compatibility with common coupling reagents, facilitating efficient peptide and heterocyclic scaffold construction.

Synthesis

  • Route1
    • null|null
      38795-58-3
    • ~53%
    • In-stock
      2-Methyl-4-phenylbutanoic acid|CS-0196931
      1949-41-3

    References

    • CRYSTAX PHARMACEUTICALS, S.L. Patent: WO2009/80722 A2, 2009 ; Location in patent: Page/Page column 25 ; WO 2009/080722 A2
  • Route2
    • 2-Methyl-4-oxo-4-phenylbutanoic acid|CS-0616071
      1771-65-9
    • ~74%
    • In-stock
      2-Methyl-4-phenylbutanoic acid|CS-0196931
      1949-41-3

    References

    • Morin,F.G.; Horton,W.J.; Grant,D.M. Journal of the American Chemical Society, 1983 , vol. 105, p. 3992
  • Route3
    • null|null
      100-44-7
    • ~%
    • In-stock
      2-Methyl-4-phenylbutanoic acid|CS-0196931
      1949-41-3

    References

    • Kumar, Punit Organic Preparations and Procedures International, 1997 , vol. 29, # 4 p. 477 - 480

Safety Information

Download SDS
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

Quality Control

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Computational Chemistry Data

  • TPSA   37.3
  • LogP   2.3399
  • H_Acceptors   1
  • H_Donors   1
  • Rotatable_Bonds   4

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