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CS-W001157 4
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Tert-butyl 6-cyano-5-methyl-3,4-dihydroisoquinoline-2(1H)-carboxylate

  • CAS No. 1165923-92-1

  • Cat. No. CS-0452318
  • Purity≥98%
  • MDL No.None

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

Tert-butyl 6-cyano-5-methyl-3,4-dihydroisoquinoline-2(1H)-carboxylate|CS-0452318

Structure of 1165923-92-1

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General Information

  • CAS No. 1165923-92-1
  • Cat. No. CS-0452318
  • Purity ≥98%
  • MDL No. None
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₆H₂₀N₂O₂
  • Molecular Weight 272.34
  • Synonym(s) tert-butyl 6-cyano-5-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
  • SMILES CC1=C(C=CC2=C1CCN(C2)C(=O)OC(C)(C)C)C#N

Synthesis

  • Route1
    • null|null
      557-21-1
    • null|null
      1165923-91-0
    • ~89%
    • Tert-butyl 6-cyano-5-methyl-3,4-dihydroisoquinoline-2(1H)-carboxylate|CS-0452318
      1165923-92-1

    References

    • Demont, Emmanuel H.; Arpino, Sandra; Bit, Rino A.; Campbell, Colin A.; Deeks, Nigel; Desai, Sapna; Dowell, Simon J.; Gaskin, Pam; Gray, James R. J.; Harrison, Lee A.; Haynes, Andrea; Heightman, Tom D.; Holmes, Duncan S.; Humphreys, Philip G.; Kumar, Umesh; Morse, Mary A.; Osborne, Greg J.; Panchal, Terry; Philpott, Karen L.; Taylor, Simon; Watson, Robert; Willis, Robert; Witherington, Jason Journal of Medicinal Chemistry, 2011 , vol. 54, # 19 p. 6724 - 6733
  • Route2
    • null|null
      1165923-91-0
    • null|null
      557-21-1
    • ~%
    • Tert-butyl 6-cyano-5-methyl-3,4-dihydroisoquinoline-2(1H)-carboxylate|CS-0452318
      1165923-92-1

    References

    • GLAXO GROUP LIMITED Patent: WO2009/80724 A1, 2009 ; Location in patent: Page/Page column 29 ; WO 2009/080724 A1
  • Route3
    • null|null
      79099-07-3
    • ~%
    • Tert-butyl 6-cyano-5-methyl-3,4-dihydroisoquinoline-2(1H)-carboxylate|CS-0452318
      1165923-92-1

    References

    • GLAXO GROUP LIMITED; BAILEY, James, Matthew; BIT, Rino, Antonio; DEMONT, Emmanuel, Hubert; HARRISON, Lee, Andrew; JONES, Katherine, Louise; SMETHURST, Christian, Alan, Paul; WITHERINGTON, Jason Patent: WO2010/146105 A1, 2010 ; WO 2010/146105 A1

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
Precautionary Statements : P264-P270-P330-P501

Quality Control

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Computational Chemistry Data

  • TPSA   53.33
  • LogP   3.1599
  • H_Acceptors   3
  • H_Donors   0
  • Rotatable_Bonds   0

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