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CS-W001157 4
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3-Methyl-3-phenylbutanoic acid

  • CAS No. 1010-48-6

  • Cat. No. CS-0076704
  • Purity≥97%
  • MDL No.None

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

3-Methyl-3-phenylbutanoic acid|CS-0076704

Structure of 1010-48-6

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General Information

  • CAS No. 1010-48-6
  • Cat. No. CS-0076704
  • 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) beta,beta-Dimethylbenzenepropanoic acid
  • SMILES O=C(O)CC(C)(C)C1=CC=CC=C1

Description

3-Methyl-3-phenylbutanoic acid features a sterically hindered quaternary carbon bearing both methyl and phenyl groups, enhancing its metabolic stability. This structural rigidity imparts resistance to decarboxylation under standard conditions, making it valuable for synthesizing bioactive analogs in medicinal chemistry and peptide mimetics.

Application

3-Methyl-3-phenylbutanoic acid serves as a valuable building block in medicinal chemistry, enabling the synthesis of chiral side chains and bioactive heterocycles. Its tertiary carboxylic acid functionality exhibits robust stability under standard reaction conditions and facilitates efficient derivatization via esterification, amide coupling, or decarboxylation protocols. The molecule's steric bulk and aromatic substitution pattern enhance metabolic stability in target compounds, making it particularly useful for constructing pharmaceutically relevant scaffolds with improved pharmacokinetic profiles.

Synthesis

  • Route1
    • In-stock
      3,3-Dimethylacrylic acid|CS-W011327
      541-47-9
    • null|null
      71-43-2
    • ~94%
    • In-stock
      3-Methyl-3-phenylbutanoic acid|CS-0076704
      1010-48-6

    References

    • THE UNIVERSITY OF BRITISH COLUMBIA Patent: US2009/264487 A1, 2009 ; Location in patent: Page/Page column 4-5 ;
  • Route2
    • null|null
      124-38-9
    • ~83%
    • In-stock
      3-Methyl-3-phenylbutanoic acid|CS-0076704
      1010-48-6

    References

    • Wyeth Holdings Corporation Patent: US2005/37977 A1, 2005 ; Location in patent: Page 46 ;
  • Route3
    • null|null
      24394-66-9
    • null|null
      124-38-9
    • ~98%
    • In-stock
      3-Methyl-3-phenylbutanoic acid|CS-0076704
      1010-48-6

    References

    • WARNER-LAMBERT COMPANY LLC? Patent: WO2005/56540 A1, 2005 ; Location in patent: Page/Page column 92 ;

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-P330-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   37.3
  • LogP   2.4389
  • H_Acceptors   1
  • H_Donors   1
  • Rotatable_Bonds   3

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