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CAS-94-52-0

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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

CAS 94-52-0

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 Formula	C₇H₅N₃O₂
Molecular Weight	163.13 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	163.038176411 g/mol
Monoisotopic Mass	163.038176411 g/mol
Topological Polar Surface Area	74.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	192
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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)

BUILDING BLOCK

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