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5-Oxo-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

  • CAS No. 138764-20-2

  • Cat. No. CS-0608133
  • Purity≥98%
  • MDL No.None

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

5-Oxo-5,6,7,8-tetrahydronaphthalene-1-carbonitrile|CS-0608133

Structure of 138764-20-2

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General Information

  • CAS No. 138764-20-2
  • Cat. No. CS-0608133
  • Purity ≥98%
  • MDL No. None
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₁H₉NO
  • Molecular Weight 171.20
  • Synonym(s) 5-oxo-7,8-dihydro-6H-naphthalene-1-carbonitrile
  • SMILES N#CC(C=CC=C12)=C2CCCC1=O

Synthesis

  • Route1

    References

    • RECEPTOS, INC.; MARTINBOROUGH, Esther; BOEHM, Marcus, F.; YEAGER, Adam, Richard; TAMIYA, Junko; HUANG, Liming; BRAHMACHARY, Enugurthi; MOORJANI, Manisha Patent: WO2011/60389 A1, 2011 ; Location in patent: Page/Page column 54-55 ; WO 2011/060389 A1
  • Route2

    References

    • Vicker, Nigel; Burgess, Luke; Chuckowree, Irina S.; Dodd, Rory; Folkes, Adrian J.; Hardick, David J.; Hancox, Timothy C.; Miller, Warren; Milton, John; Sohal, Sukhjit; Wang, Shouming; Wren, Stephen P.; Charlton, Peter A.; Dangerfield, Wendy; Liddle, Chris; Mistry, Prakash; Stewart, Alistair J.; Denny, William A. Journal of Medicinal Chemistry, 2002 , vol. 45, # 3 p. 721 - 739

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   40.86
  • LogP   2.07728
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   0

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