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CS-W001157 4
Total: USD 88.00

o-Tolylacetic acid

  • CAS No. 644-36-0

  • Cat. No. CS-W018151
  • Purity≥97%
  • MDL No.MFCD00004328

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

o-Tolylacetic acid|CS-W018151

Structure of 644-36-0

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General Information

  • CAS No. 644-36-0
  • Cat. No. CS-W018151
  • Purity ≥97%
  • MDL No. MFCD00004328
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₁₀O₂
  • Molecular Weight 150.18
  • Synonym(s) ortho-tolylacetic acid
  • SMILES C1=CC=CC(=C1CC(O)=O)C

Description

o-Tolylacetic acid features a benzyl side chain bearing an ortho-methyl substituent, enhancing its lipophilicity and metabolic stability. This structural motif facilitates integration into bioactive scaffolds, particularly in medicinal chemistry campaigns targeting kinase inhibitors and CNS-active compounds. The carboxylic acid group enables direct coupling or derivatization under standard amide formation protocols.

Synthesis

  • Route1
    • null|null
      201230-82-2
    • null|null
      552-45-4
    • ~86%
    • In-stock
      o-Tolylacetic acid|CS-W018151
      644-36-0

    References

    • She, Meng-Yao; Xiao, Da-Wei; Yin, Bing; Yang, Zheng; Liu, Ping; Li, Jian-Li; Shi, Zhen Tetrahedron, 2013 , vol. 69, # 35 p. 7264 - 7268
  • Route2

    References

    • Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences; Huang, Hanmin; Xia, Chungu; Xie, Pan Patent: US2013/303798 A1, 2013 ; Location in patent: Paragraph 0018; 0042; 0043 ;
  • Route3
    • null|null
      201230-82-2
    • In-stock
      NSC 403013|CS-0017881
      612-14-6
    • ~9%
    • 3-Isochromanone(98%)|CS-0620216
      4385-35-7
    • null|null
      95-47-6
    • In-stock
      o-Tolylacetic acid|CS-W018151
      644-36-0

    References

    • Bulletin of the Chemical Society of Japan, , vol. 71, # 3 p. 723 - 734

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-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   37.3
  • LogP   1.62212
  • H_Acceptors   1
  • H_Donors   1
  • Rotatable_Bonds   2

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