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CS-W001157 4
Total: USD 88.00

4-Ethynyl-3,5-dimethylisoxazole

  • CAS No. 668970-91-0

  • Cat. No. CS-0534441
  • Molecule weight121.14
  • Purity≥98%
  • MDL No.None

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

4-Ethynyl-3,5-dimethylisoxazole|CS-0534441

Structure of 668970-91-0

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General Information

  • CAS No. 668970-91-0
  • Cat. No. CS-0534441
  • Purity ≥98%
  • MDL No. None
  • Storage 4°C, stored under nitrogen
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₇H₇NO
  • Molecular Weight 121.14
  • Synonym(s) 4-ETHYNYL-3,5-DIMETHYL-ISOXAZOLE
  • SMILES C#CC1=C(C)ON=C1C

Synthesis

  • Route1
    • null|null
      1201657-82-0
    • ~80%
    • 4-Ethynyl-3,5-dimethylisoxazole|CS-0534441
      668970-91-0

    References

    • Hoffmann-La Roche Inc.; Alam, Muzaffar; Du Bois, Daisy Joe; Hawley, Ronald Charles; Bhagirath, Niala; Kennedy-Smith, Joshua; Wilhelm, Robert Stephen Patent: US2013/158049 A1, 2013 ; Location in patent: Paragraph 0261 ;
  • Route2

    References

    • Hoffmann-La Roche Inc.; Alam, Muzaffar; Du Bois, Daisy Joe; Hawley, Ronald Charles; Bhagirath, Niala; Kennedy-Smith, Joshua; Wilhelm, Robert Stephen Patent: US2013/158049 A1, 2013 ;
  • Route3

    References

    • Naud, Sebastien; Westwood, Isaac M.; Faisal, Amir; Sheldrake, Peter; Bavetsias, Vassilios; Atrash, Butrus; Cheung, Kwai-Ming J.; Liu, Manjuan; Hayes, Angela; Schmitt, Jessica; Wood, Amy; Choi, Vanessa; Boxall, Kathy; Mak, Grace; Gurden, Mark; Valenti, Melanie; De Haven Brandon, Alexis; Henley, Alan; Baker, Ross; McAndrew, Craig; Matijssen, Berry; Burke, Rosemary; Hoelder, Swen; Eccles, Suzanne A.; Raynaud, Florence I.; Linardopoulos, Spiros; Van Montfort, Rob L. M.; Blagg, Julian Journal of Medicinal Chemistry, 2013 , vol. 56, # 24 p. 10045 - 10065

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-P330-P362+P364-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   26.03
  • LogP   1.27274
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   0

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