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    CAS-94-52-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 94-52-0, 6-nitrobenzimidazole, 5-nitro-1h-benzo[d]imidazole, 5-nitro-1h-benzimidazole, 6-nitro-1h-benzimidazole, 1h-benzimidazole, 5-nitro-
    Molecular Formula
    C7H5N3O2
    Molecular Weight
    163.13  g/mol
    InChI Key
    XPAZGLFMMUODDK-UHFFFAOYSA-N
    FDA UNII
    A7V95AYT2T
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    6-nitro-1H-benzimidazole
    2.1.2 InChI
    InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)
    2.1.3 InChI Key
    XPAZGLFMMUODDK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC2=C(C=C1[N+](=O)[O-])NC=N2
    2.2 Other Identifiers
    2.2.1 UNII
    A7V95AYT2T
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 94-52-0

    2. 6-nitrobenzimidazole

    3. 5-nitro-1h-benzo[d]imidazole

    4. 5-nitro-1h-benzimidazole

    5. 6-nitro-1h-benzimidazole

    6. 1h-benzimidazole, 5-nitro-

    7. 1h-benzimidazole, 6-nitro-

    8. 5(6)-nitrobenzimidazole

    9. 6-nitro-benzimidazole

    10. 5-nitro-1h-1,3-benzodiazole

    11. Benzimidazole, 5-nitro-

    12. Benzimidazole, 6-nitro-

    13. Nci-c01912

    14. 5-nitro-1h-benzoimidazole

    15. Mfcd00005604

    16. A7v95ayt2t

    17. Mls002637666

    18. Chembl164921

    19. Benzimidazole, 5(or 6)-nitro-

    20. Nsc-3068

    21. Nsc-58858

    22. 89843-47-0

    23. Dsstox_cid_965

    24. Dsstox_rid_75893

    25. Dsstox_gsid_20965

    26. Wln: T56 Bm Dnj Hnw

    27. Cas-94-52-0

    28. Ccris 442

    29. Hsdb 2864

    30. Nsc 3068

    31. Einecs 202-341-2

    32. Nsc 58858

    33. Unii-a7v95ayt2t

    34. 6-nitro-1h-benzo[d]imidazole

    35. Ai3-52609

    36. 6-nitro-1h-1,3-benzodiazole

    37. 4msa

    38. 1h-benzimidazole,5-nitro-

    39. 2zm

    40. 5-nitrobenzoimidazol

    41. 5-nitrobenzoimidazole

    42. 5-nitro-benzimidazole

    43. 4n9c

    44. 5(6)-nitro-benzimidazole

    45. 6-nitro-1h-benzoimidazole

    46. 1h-benzimidazole,6-nitro-

    47. Oprea1_525754

    48. Oprea1_664147

    49. Schembl271340

    50. 5-nitro-1h-1,3-benzimidazole

    51. Dtxsid8020965

    52. Nsc3068

    53. Hms3079a05

    54. 5-nitrobenzimidazole [hsdb]

    55. Bcp26862

    56. Nsc58858

    57. Zinc4693007

    58. Tox21_201684

    59. Tox21_302828

    60. Bdbm50208881

    61. Mfcd00040457

    62. Stk299272

    63. Akos000275609

    64. Akos003790796

    65. Akos015970456

    66. Cs-w010848

    67. S10799

    68. Ncgc00091868-01

    69. Ncgc00091868-02

    70. Ncgc00091868-03

    71. Ncgc00091868-04

    72. Ncgc00091868-05

    73. Ncgc00091868-06

    74. Ncgc00256398-01

    75. Ncgc00259233-01

    76. Ac-11286

    77. Am808099

    78. As-46775

    79. Smr001305771

    80. Sy003312

    81. Db-057506

    82. Bb 0219456

    83. Eu-0067493

    84. Ft-0620702

    85. N0152

    86. 040b457

    87. 2-[(4,6-dimethoxypyrimidin-2-yl)thio]benzoicacid

    88. Ae-641/30196001

    89. Sr-01000394488

    90. Sr-01000394488-1

    91. W-100194

    92. Q27273738

    93. F0020-1984

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 163.13 g/mol
    Molecular Formula C7H5N3O2
    XLogP31.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count0
    Exact Mass163.038176411 g/mol
    Monoisotopic Mass163.038176411 g/mol
    Topological Polar Surface Area74.5 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity192
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Therapeutic Uses

    EXPTL USE: RADIOBIOLOGICAL AND PHARMACOKINETIC ASSAYS WERE PERFORMED TO DETERMINE THE POTENTIAL OF 2-NITROBENZIMIDAZOLE (NBI) AS HYPOXIC CELL RADIOSENSITIZING AGENT. ACUTE TOXIC SIGNS APPEARED IN C3H/HEJ MICE FOLLOWING IP INJECTION OF NBI @ 100 MG/KG. THESE WOULD BE PARTLY ATTRIBUTABLE TO THE STRESS CAUSED BY THE HIGH PH OF THE INJECTION VEHICLE. ... MAMMARY ADENOCARCINOMA TUMORS GROWN IN THE FLANKS OF THESE MICE EXHIBITED MAXIMUM NBI LEVELS @ 5 MIN POSTINJECTION. PEAK TUMOR RADIOSENSITIZATION OCCURRED IN THE INTERVAL BETWEEN 5 AND 10 MIN POSTINJECTION. THE ENHANCEMENT RATIO FOR TUMOR REGROWTH DELAY WAS 2.1 +/- 0.3 FOLLOWING 50 MG/KG INJECTED INTO MICE 5 MIN BEFORE IRRADIATION. FUNCTIONAL EVALUATION UP TO 40 DAYS AFTER TREATMENT REVEALED NO EVIDENCE OF NEUROLOGICAL DEFICIT.

    WRIGHT J ET AL; RADIAT RES 95(1) 187 (1983)