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5-Nitro-1,2-dihydro-3H-indazol-3-one

  • CAS No. 61346-19-8

  • Cat. No. CS-0085349
  • Molecule weight179.13
  • Purity≥98%
  • MDL No.MFCD00012418

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

5-Nitro-1,2-dihydro-3H-indazol-3-one|CS-0085349

Structure of 61346-19-8

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General Information

  • CAS No. 61346-19-8
  • Cat. No. CS-0085349
  • Purity ≥98%
  • MDL No. MFCD00012418
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₇H₅N₃O₃
  • Molecular Weight 179.13
  • Synonym(s) 2,3-Dihydro-5-nitro-1H-indazol-3-one
  • SMILES O=C1NNC2=C1C=C([N+]([O-])=O)C=C2

Synthesis

  • Route1
    • 2-Hydrazinyl-5-nitrobenzoic acid|CS-0734513
      185556-56-3
    • ~67%
    • 5-Nitro-1,2-dihydro-3H-indazol-3-one|CS-0085349
      61346-19-8

    References

    • BRISTOL-MYERS SQUIBB COMPANY Patent: WO2008/79759 A1, 2008 ; Location in patent: Page/Page column 129-130 ; WO 2008/079759 A1
  • Route2

    References

    • GLAXOSMITHKLINE LLC; QIN, Donghui; CHEUNG, Mui; JOSHI, Hemant; TANGIRALA, Raghuram; BETHI, Sridhar, Reddy Patent: WO2012/162129 A1, 2012 ; Location in patent: Page/Page column 40-41 ; WO 2012/162129 A1
  • Route3

    References

    • Journal of the Chemical Society, , vol. 119, p. 1057

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   91.79
  • LogP   0.7644
  • H_Acceptors   3
  • H_Donors   2
  • Rotatable_Bonds   1

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