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CS-W001157 4
Total: USD 88.00

Methyl 3-(2-cyanopropan-2-yl)benzoate

  • CAS No. 872091-85-5

  • Cat. No. CS-0199251
  • Molecule weight203.24
  • Purity≥95%
  • MDL No.None

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

Methyl 3-(2-cyanopropan-2-yl)benzoate|CS-0199251

Structure of 872091-85-5

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General Information

  • CAS No. 872091-85-5
  • Cat. No. CS-0199251
  • Purity ≥95%
  • MDL No. None
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₂H₁₃NO₂
  • Molecular Weight 203.24
  • Synonym(s) Ketoprofen Impurity 24
  • SMILES CC(C)(C#N)C1=CC=CC(=C1)C(=O)OC

Synthesis

  • Route1

    References

    • Okaniwa, Masanori; Hirose, Masaaki; Imada, Takashi; Ohashi, Tomohiro; Hayashi, Youko; Miyazaki, Tohru; Arita, Takeo; Yabuki, Masato; Kakoi, Kazuyo; Kato, Juran; Takagi, Terufumi; Kawamoto, Tomohiro; Yao, Shuhei; Sumita, Akihiko; Tsutsumi, Shunichirou; Tottori, Tsuneaki; Oki, Hideyuki; Sang, Bi-Ching; Yano, Jason; Aertgeerts, Kathleen; Yoshida, Sei; Ishikawa, Tomoyasu Journal of Medicinal Chemistry, 2012 , vol. 55, # 7 p. 3452 - 3478
  • Route2
    • null|null
      74-88-4
    • ~67%
    • Methyl 3-(2-cyanopropan-2-yl)benzoate|CS-0199251
      872091-85-5

    References

    • ASTRAZENECA AB; ASTRAZENECA UK LIMITED Patent: WO2007/113557 A1, 2007 ; Location in patent: Page/Page column 27 ; WO 2007/113557 A1
  • Route3
    • Methyl 3-(1-cyanoethyl)benzoate|CS-0778562
      146257-39-8
    • null|null
      74-88-4
    • ~%
    • Methyl 3-(2-cyanopropan-2-yl)benzoate|CS-0199251
      872091-85-5

    References

    • Galemmo, JR., Robert; Holland, Richard; Hum, Gabriel; Pajouhesh, Hossein; Chahal, Navjot; Seid-Bagherzadeh, Mehran; Girard, Amy Patent: US2009/270394 A1, 2009 ; Location in patent: Page/Page column 12 ; US 20090270394 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 : H315-H319-H335
Precautionary Statements : P261-P264-P271-P280-P302+P352-P304+P340-P362+P364-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   50.09
  • LogP   2.27438
  • H_Acceptors   3
  • H_Donors   0
  • Rotatable_Bonds   2

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