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2-(4-Nitrophenyl)-1H-1,3-benzodiazole-6-carboxylic acid

  • CAS No. 69570-99-6

  • Cat. No. CS-0126829
  • Purity≥98%
  • MDL No.MFCD06660387

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

2-(4-Nitrophenyl)-1H-1,3-benzodiazole-6-carboxylic acid|CS-0126829

Structure of 69570-99-6

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General Information

  • CAS No. 69570-99-6
  • Cat. No. CS-0126829
  • Purity ≥98%
  • MDL No. MFCD06660387
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₄H₉N₃O₄
  • Molecular Weight 283.24
  • Synonym(s) 2-(4-Nitro-phenyl)-3H-benzoimidazole-5-carboxylic acid
  • SMILES O=C(C1=CC=C2N=C(C3=CC=C([N+]([O-])=O)C=C3)NC2=C1)O

Synthesis

  • Route1

    References

    • Mahdavinia, Gholam Hossein; Rostamizadeh, Shahnaz; Amani, Ali Mohammad; Sepehrian, Hamid Heterocyclic Communications, 2012 , vol. 18, # 1 p. 33 - 37
  • Route2
    • null|null
      69570-96-3
    • ~97%
    • 2-(4-Nitrophenyl)-1H-1,3-benzodiazole-6-carboxylic acid|CS-0126829
      69570-99-6

    References

    • Mitsui Chemicals, Inc. Patent: US5821258 A1, 1998 ;
  • Route3

    References

    • Qi, Yunkun; Ma, Ruixin; Li, Xin; Hu, Yue; Ma, Siti; Cong, Chao; Ma, Xiaodong; Cui, Wenping; Ma, Shutao Letters in Drug Design and Discovery, 2011 , vol. 8, # 10 p. 966 - 971

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   109.12
  • LogP   2.8363
  • H_Acceptors   4
  • H_Donors   2
  • Rotatable_Bonds   3

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