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CS-W001157 4
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Benzyl 1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylate

  • CAS No. 913376-52-0

  • Cat. No. CS-0457875
  • Molecule weight380.44
  • Purity≥98%
  • MDL No.None

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

Benzyl 1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylate|CS-0457875

Structure of 913376-52-0

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General Information

  • CAS No. 913376-52-0
  • Cat. No. CS-0457875
  • Purity ≥98%
  • MDL No. None
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₂₂H₂₄N₂O₄
  • Molecular Weight 380.44
  • Synonym(s) benzyl 1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxylate
  • SMILES O=C(C1=C(C)N(CC(C)(O)C)N(C2=CC=CC=C2)C1=O)OCC3=CC=CC=C3

Synthesis

  • Route1
    • null|null
      558-30-5
    • ~26%
    • Benzyl 1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylate|CS-0457875
      913376-52-0

    References

    • Amgen Inc. Patent: WO2006/116713 A1, 2006 ; Location in patent: Page/Page column 116-117 ; WO 2006/116713 A1
  • Route2
    • null|null
      558-30-5
    • Benzyl 5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylate|CS-0457874
      913376-49-5
    • ~40%
    • Benzyl 1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylate|CS-0457875
      913376-52-0

    References

    • Siegmund, Aaron; Retz, Daniel; Xi, Ning; Dominguez, Celia; Buerli, Roland; Liu, Longbin Synlett, 2008 , # 7 p. 1005 - 1008
  • Route3
    • null|null
      558-30-5
    • null|null
      913376-54-2
    • ~41%
    • Benzyl 1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylate|CS-0457875
      913376-52-0

    References

    • Liu, Longbin; Siegmund, Aaron; Xi, Ning; Kaplan-Lefko, Paula; Rex, Karen; Chen, April; Lin, Jasmine; Moriguchi, Jodi; Berry, Loren; Huang, Liyue; Teffera, Yohannes; Yang, Yajing; Zhang, Yihong; Bellon, Steven F.; Lee, Matthew; Shimanovich, Roman; Bak, Annette; Dominguez, Celia; Norman, Mark H.; Harmange, Jean-Christophe; Dussault, Isabelle; Kim, Tae-Seong Journal of Medicinal Chemistry, 2008 , vol. 51, # 13 p. 3688 - 3691

Safety Information

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GHS Pictogram : N/A
GHS No : N/A
Signal Word : N/A
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : N/A
Precautionary Statements : N/A

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Computational Chemistry Data

  • TPSA   73.46
  • LogP   3.07532
  • H_Acceptors   6
  • H_Donors   1
  • Rotatable_Bonds   6

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