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CS-W001157 4
Total: USD 88.00

1-(7-Bromo-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethan-1-one

  • CAS No. 181514-35-2

  • Cat. No. CS-0039087
  • Molecule weight308.09
  • Purity≥97%
  • MDL No.MFCD07644563

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

1-(7-Bromo-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethan-1-one|CS-0039087

Structure of 181514-35-2

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General Information

  • CAS No. 181514-35-2
  • Cat. No. CS-0039087
  • Purity ≥97%
  • MDL No. MFCD07644563
  • Storage -20°C, sealed storage, away from moisture
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₁H₉BrF₃NO
  • Molecular Weight 308.09
  • Synonym(s) 1-(7-Bromo-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethanone
  • SMILES C1=C2CCN(CC2=CC(=C1)Br)C(=O)C(F)(F)F

Synthesis

  • Route1
    • null|null
      64-19-7
    • N-(4-Bromophenethyl)-2,2,2-trifluoroacetamide|CS-0168584
      181514-21-6
    • ~85%
    • In-stock
      1-(7-Bromo-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethan-1-one|CS-0039087
      181514-35-2

    References

    • NOVARTIS AG Patent: WO2008/76954 A2, 2008 ; Location in patent: Page/Page column 51 ; WO 2008/076954 A2
  • Route2
    • null|null
      50-00-0
    • N-(4-Bromophenethyl)-2,2,2-trifluoroacetamide|CS-0168584
      181514-21-6
    • ~94%
    • In-stock
      1-(7-Bromo-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethan-1-one|CS-0039087
      181514-35-2

    References

    • Stokker Tetrahedron Letters, 1996 , vol. 37, # 31 p. 5453 - 5456
  • Route3
    • In-stock
      7-Bromo-1,2,3,4-tetrahydroisoquinoline|CS-W015027
      17680-55-6
    • null|null
      407-25-0
    • ~%
    • In-stock
      1-(7-Bromo-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethan-1-one|CS-0039087
      181514-35-2

    References

    • Taisho Pharmaceutical Co., Ltd.; BUSUJIMA, Tsuyoshi; OI, Takahiro; TANAKA, Hiroaki; SHIRASAKI, Yoshihisa; IWAKIRI, Kanako; SATO, Nagaaki; TOKITA, Shigeru Patent: EP2687507 A1, 2014 ; Location in patent: Paragraph 0209 ;

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-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   20.31
  • LogP   2.8961
  • H_Acceptors   1
  • H_Donors   0
  • Rotatable_Bonds   0

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