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CS-W001157 4
Total: USD 88.00

1-(4,5-Dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

  • CAS No. 230615-59-5

  • Cat. No. CS-B0006
  • Purity≥98%
  • MDL No.MFCD10566032

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

1-(4,5-Dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone|CS-B0006

Structure of 230615-59-5

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General Information

  • CAS No. 230615-59-5
  • Cat. No. CS-B0006
  • Purity ≥98%
  • MDL No. MFCD10566032
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₃H₁₀F₃N₃O₅
  • Molecular Weight 345.23
  • Synonym(s) Ethanone, 2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3H-3-benzazepin-3-yl)-
  • SMILES O=[N+](C1=C([N+]([O-])=O)C=C2C(C3CN(C(C(F)(F)F)=O)CC2C3)=C1)[O-]

Synthesis

  • Route1
    • 1-(4,5-Dihydro-1H-1,5-methanobenzo[d]azepin-3(2H)-yl)-2,2,2-trifluoroethanone Varenicline  Impurity|CS-0228974
      230615-51-7
    • ~70%
    • In-stock
      1-(4,5-Dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone|CS-B0006
      230615-59-5

    References

    • Kansal, Vinod Kumar; Ahmad, Suhail; Gupta, Amit Patent: US2009/318695 A1, 2009 ; Location in patent: Page/Page column 9-10 ;

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS02,GHS07
Signal Word : Danger
UN#: 1325
Class : 4.1
Packing Group : Ⅱ
Hazard Statements : H228-H315-H319
Precautionary Statements : P210-P240-P241-P264-P280-P302+P352-P362+P364-P370+P378

Quality Control

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Computational Chemistry Data

  • TPSA   106.59
  • LogP   2.4784
  • H_Acceptors   5
  • H_Donors   0
  • Rotatable_Bonds   2

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