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CS-W001157 4
Total: USD 88.00

2-(Benzylthio)nicotinic acid

  • CAS No. 112811-90-2

  • Cat. No. CS-W010252
  • Purity≥97%
  • MDL No.MFCD00661380

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

2-(Benzylthio)nicotinic acid|CS-W010252

Structure of 112811-90-2

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General Information

  • CAS No. 112811-90-2
  • Cat. No. CS-W010252
  • Purity ≥97%
  • MDL No. MFCD00661380
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₃H₁₁NO₂S
  • Molecular Weight 245.30
  • Synonym(s) ethyl 2-(trifluoromethyl)pyridine-3-carboxylate
  • SMILES O=C(O)C1=C(SCC2=CC=CC=C2)N=CC=C1

Synthesis

  • Route1
    • In-stock
      2-Mercaptonicotinic acid|CS-W020029
      38521-46-9
    • null|null
      100-44-7
    • ~83%
    • In-stock
      2-(Benzylthio)nicotinic acid|CS-W010252
      112811-90-2

    References

    • Furdas, Silviya D.; Shekfeh, Suhaib; Bissinger, Elisabeth-Maria; Wagner, Julia M.; Schlimme, Sonja; Valkov, Vassil; Hendzel, Michael; Jung, Manfred; Sippl, Wolfgang Bioorganic and Medicinal Chemistry, 2011 , vol. 19, # 12 p. 3678 - 3689
  • Route2
    • null|null
      89407-37-4
    • ~93%
    • In-stock
      2-(Benzylthio)nicotinic acid|CS-W010252
      112811-90-2

    References

    • JUBILANT ORGANOSYS LIMITED Patent: WO2005/97748 A1, 2005 ; Location in patent: Page/Page column 7 ;
  • Route3
    • In-stock
      2-Chloronicotinic acid|CS-W017965
      2942-59-8
    • null|null
      100-53-8
    • ~74%
    • In-stock
      2-(Benzylthio)nicotinic acid|CS-W010252
      112811-90-2

    References

    • JUBILANT ORGANOSYS LIMITED Patent: WO2005/97748 A1, 2005 ; Location in patent: Page/Page column 7-8 ;

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
Precautionary Statements : P264-P280-P302+P352-P362

Quality Control

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Computational Chemistry Data

  • TPSA   50.19
  • LogP   3.0721
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   4

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