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CS-W001157 4
Total: USD 88.00

3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-aza-bicyclo[3.2.1]octane 4-methylbenzenesulfonate

  • CAS No. 423165-08-6

  • Cat. No. CS-W001569
  • Purity≥95%
  • MDL No.None

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

3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-aza-bicyclo[3.2.1]octane 4-methylbenzenesulfonate|CS-W001569

Structure of 423165-08-6

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General Information

  • CAS No. 423165-08-6
  • Cat. No. CS-W001569
  • Purity ≥95%
  • MDL No. None
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₂₀H₃₀N₄O₃S
  • Molecular Weight 406.54
  • Synonym(s) exo-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane p-toluenesulfonate
  • SMILES CC1=CC=C(S(=O)(O)=O)C=C1.CC2=NN=C(N2[C@@H]3CC[C@H]4CC[C@@H]3N4)C(C)C

Synthesis

  • Route1
    • null|null
      423165-13-3
    • null|null
      104-15-4
    • ~93%
    • 3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-aza-bicyclo[3.2.1]octane 4-methylbenzenesulfonate|CS-W001569
      423165-08-6

    References

    • Ahman, Jens; Birch, Melissa; Haycock-Lewandowski, Sarah J.; Long, James; Wilder, Alexander Organic Process Research and Development, 2008 , vol. 12, # 6 p. 1104 - 1113
  • Route2
    • 8-Benzyl-8-azabicyclo[3.2.1]octan-3-one oxime|CS-M0613
      76272-34-9
    • ~%
    • 3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-aza-bicyclo[3.2.1]octane 4-methylbenzenesulfonate|CS-W001569
      423165-08-6

    References

    • Asano, Shigehiro; Gavrilyuk, Julia; Burton, Dennis R.; Barbas, Carlos F. ACS Medicinal Chemistry Letters, 2014 , vol. 5, # 2 p. 133 - 137
  • Route3
    • null|null
      132259-54-2
    • ~%
    • 3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-aza-bicyclo[3.2.1]octane 4-methylbenzenesulfonate|CS-W001569
      423165-08-6

    References

    • Asano, Shigehiro; Gavrilyuk, Julia; Burton, Dennis R.; Barbas, Carlos F. ACS Medicinal Chemistry Letters, 2014 , vol. 5, # 2 p. 133 - 137

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   97.11
  • LogP   3.40714
  • H_Acceptors   6
  • H_Donors   2
  • Rotatable_Bonds   3

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