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3-Methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonitrile Temozolomide Impurity

  • CAS No. 114601-31-9

  • Cat. No. CS-0533251
  • Purity≥98%
  • MDL No.MFCD09263700

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

3-Methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonitrile Temozolomide Impurity|CS-0533251

Structure of 114601-31-9

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General Information

  • CAS No. 114601-31-9
  • Cat. No. CS-0533251
  • Purity ≥98%
  • MDL No. MFCD09263700
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₆H₄N₆O
  • Molecular Weight 176.14
  • Synonym(s) Cyanotemozolomide
  • SMILES N#CC(N=CN12)=C2N=NN(C)C1=O

Synthesis

  • Route1
    • null|null
      53000-41-2
    • null|null
      624-83-9
    • ~51%
    • 3-Methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonitrile Temozolomide Impurity|CS-0533251
      114601-31-9

    References

    • Wang, Yongfeng; Stevens, Malcolm F. G.; Chan, Tze-Ming; DiBenedetto, Donald; Ding, Zhe-Xing; Gala, Dinesh; Hou, Donald; Kugelman, Max; Leong, William; Kuo, Shen-Chun; Mas, Janet L.; Schumacher, Doris P.; Shutts, Bruce P.; Smith, Lyman; Zhan, Zheng-Yun J.; Thomson, William T. Journal of Organic Chemistry, 1997 , vol. 62, # 21 p. 7288 - 7294
  • Route2
    • null|null
      1025840-09-8
    • ~%
    • 3-Methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonitrile Temozolomide Impurity|CS-0533251
      114601-31-9

    References

    • Wanner, Martin J.; Koomen, Gerrit-Jan Journal of the Chemical Society. Perkin Transactions 1, 2002 , # 16 p. 1877 - 1880

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-H320
Precautionary Statements : P264-P280-P302+P352-P305+P351+P338-P362

Quality Control

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Computational Chemistry Data

  • TPSA   88.87
  • LogP   -1.30532
  • H_Acceptors   7
  • H_Donors   0
  • Rotatable_Bonds   0

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