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CS-W001157 4
Total: USD 88.00

2-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid

  • CAS No. 92028-57-4

  • Cat. No. CS-0461949
  • Molecule weight215.25
  • Purity≥98%
  • MDL No.None

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

2-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid|CS-0461949

Structure of 92028-57-4

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General Information

  • CAS No. 92028-57-4
  • Cat. No. CS-0461949
  • Purity ≥98%
  • MDL No. None
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₃H₁₃NO₂
  • Molecular Weight 215.25
  • Synonym(s) 1-(2-Carboxy-phenyl)-2,5-dimethyl-pyrrol
  • SMILES CC1=CC=C(C)N1C2=CC=CC=C2C(=O)O

Synthesis

  • Route1
    • Methyl 2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate|CS-0555679
      83935-44-8
    • ~68%
    • 2-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid|CS-0461949
      92028-57-4

    References

    • DANA-FARBER CANCER INSTITUTE, INC.; WHITEHEAD INSTITUTE FOR BIOMEDICAL RESEARCH; BRADNER, James, E.; MCKEOWN, Michael, R.; RAHL, Peter, B.; YOUNG, Richard, A.; MARINEAU, Jason, J. Patent: WO2014/71247 A1, 2014 ; Location in patent: Paragraph 00315 ;
  • Route2

    References

    • Zhu, Weixing; Groh, Matthias; Haupenthal, Joerg; Hartmann, Rolf W. Chemistry - A European Journal, 2013 , vol. 19, # 26 p. 8397 - 8400
  • Route3

    References

    • Journal of Organic Chemistry, , vol. 20, p. 1443,1445

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-P362+P364-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   42.23
  • LogP   2.79234
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   2

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