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Ethyl 3-guanidino-4-methylbenzoate nitrate

  • CAS No. 641569-96-2

  • Cat. No. CS-0023000
  • Purity≥97%
  • MDL No.MFCD11100711

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

Ethyl 3-guanidino-4-methylbenzoate nitrate|CS-0023000

Structure of 641569-96-2

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General Information

  • CAS No. 641569-96-2
  • Cat. No. CS-0023000
  • Purity ≥97%
  • MDL No. MFCD11100711
  • Storage Store at room temperature, keep dry and cool
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₁H₁₆N₄O₅
  • Molecular Weight 284.27
  • Synonym(s) Benzoic acid, 3-[(aminoiminomethyl)amino]-4-methyl-, ethyl ester, mononitrate; Ethyl 3-Carbamimidoylamino-p-toluate Nitrate
  • SMILES O=C(OCC)C1=CC=C(C)C(NC(N)=N)=C1.O[N+]([O-])=O

Synthesis

  • Route1

    References

    • WO2004/5281 A1, ; Page 37 ; WO 2004/005281 A1
  • Route2
    • 3-Amino-4-methylbenzoic acid Nilotinib Impurity|CS-0229206
      2458-12-0
    • ~%
    • In-stock
      Ethyl 3-guanidino-4-methylbenzoate nitrate|CS-0023000
      641569-96-2

    References

    • Chemical Biology and Drug Design, , vol. 83, # 5 p. 592 - 599
  • Route3

    References

    • Chemical Biology and Drug Design, , vol. 83, # 5 p. 592 - 599

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
Precautionary Statements : P264-P270-P330-P501

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Computational Chemistry Data

  • TPSA   151.57
  • LogP   1.12939
  • H_Acceptors   5
  • H_Donors   4
  • Rotatable_Bonds   3

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