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CS-W001157 4
Total: USD 88.00

2-Isopropylbenzoic Acid

  • CAS No. 2438-04-2

  • Cat. No. CS-0154276
  • Purity≥98%
  • MDL No.MFCD00045836

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

2-Isopropylbenzoic Acid|CS-0154276

Structure of 2438-04-2

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General Information

  • CAS No. 2438-04-2
  • Cat. No. CS-0154276
  • Purity ≥98%
  • MDL No. MFCD00045836
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₁₂O₂
  • Molecular Weight None
  • Synonym(s) o-Isopropylbenzoic acid
  • SMILES CC(C)C1=CC=CC=C1C(=O)O

Description

2-Isopropylbenzoic acid features a benzoic acid core substituted with an isopropyl group at the ortho position, delivering enhanced lipophilicity and steric bulk. This structural motif supports improved metabolic stability and binding affinity in bioactive molecule design, particularly within kinase inhibitors and pharmaceutical lead compounds. The carboxylic acid functionality enables direct coupling reactions for conjugation or salt formation, facilitating downstream processing in synthetic workflows.

Application

2-Isopropylbenzoic acid serves as a versatile building block in medicinal chemistry and materials science, enabling the synthesis of bioactive compounds and functional polymers. Its ortho-isopropyl group provides steric and electronic modulation, enhancing metabolic stability in drug candidates. The carboxylic acid functionality facilitates straightforward derivatization—via amide, ester, or acyl chloride formation—while the molecule exhibits good bench stability and ease of purification.

Synthesis

  • Route1
    • 2-Isopropylbenzonitrile|CS-0784562
      40751-52-8
    • ~87%
    • In-stock
      2-Isopropylbenzoic Acid|CS-0154276
      2438-04-2

    References

    • PFIZER PRODUCTS INC. Patent: WO2007/91140 A1, 2007 ; Location in patent: Page/Page column 64-65 ;
  • Route2
    • null|null
      124-38-9
    • ~12%
    • In-stock
      2-Isopropylbenzoic Acid|CS-0154276
      2438-04-2

    References

    • AMR Technology, Inc. Patent: US2006/183769 A1, 2006 ; Location in patent: Page/Page column 71 ;
  • Route3
    • 1-(2-Isopropylphenyl)ethanone|CS-0717333
      2142-65-6
    • ~83%
    • In-stock
      2-Isopropylbenzoic Acid|CS-0154276
      2438-04-2

    References

    • Dyllick-Brenzinger, Rainer A.; Patel, Vijay; Rampersad, Mollin B.; Stothers, J. B.; Thomas, Shirley E. Canadian Journal of Chemistry, 1990 , vol. 68, # 7 p. 1106 - 1115

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS06
Signal Word : Danger
UN#: 2811
Class : 6.1
Packing Group : Ⅲ
Hazard Statements : H301-H317
Precautionary Statements : P261-P264-P270-P272-P280-P302+P352-P330-P362+P364-P405-P501

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Computational Chemistry Data

  • TPSA   37.3
  • LogP   2.5082
  • H_Acceptors   1
  • H_Donors   1
  • Rotatable_Bonds   2

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