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Overview of CAS 94-52-0

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4msa
PharmaCompass
  • Chemistry
4msa
Also known as: 6-nitrobenzimidazole, 94-52-0, 5-nitro-1h-benzo[d]imidazole, 5-nitro-1h-benzimidazole, 1h-benzimidazole, 5-nitro-, 1h-benzimidazole, 6-nitro-
Molecular Formula
C7H5N3O2
Molecular Weight
163.136  g/mol
InChI Key
XPAZGLFMMUODDK-UHFFFAOYSA-N
FDA UNII
A7V95AYT2T

1 2D Structure

4msa

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. 6-nitrobenzimidazole

2. 94-52-0

3. 5-nitro-1h-benzo[d]imidazole

4. 5-nitro-1h-benzimidazole

5. 1h-benzimidazole, 5-nitro-

6. 1h-benzimidazole, 6-nitro-

7. 6-nitro-benzimidazole

8. 5(6)-nitrobenzimidazole

9. 6-nitro-1h-benzimidazole

10. Benzimidazole, 5-nitro-

11. Benzimidazole, 6-nitro-

12. Nci-c01912

13. Unii-a7v95ayt2t

14. Ccris 442

15. 6-nitro-1h-1,3-benzodiazole

16. Hsdb 2864

17. Nsc 3068

18. Einecs 202-341-2

19. Nsc 58858

20. 5-nitro-1h-benzoimidazole

21. Ai3-52609

22. Mls002637666

23. Chembl164921

24. Xpazglfmmuoddk-uhfffaoysa-n

25. 1h-benzimidazole,5-nitro-

26. Mfcd00005604

27. 89843-47-0

28. Dsstox_cid_965

29. Benzimidazole, 5(or 6)-nitro- (6ci,7ci)

30. Dsstox_rid_75893

31. Dsstox_gsid_20965

32. Ae-641/30196001

33. F0020-1984

34. Wln: T56 Bm Dnj Hnw

35. Cas-94-52-0

36. 4msa

37. 2zm

38. 5-nitrobenzoimidazol

39. 5-nitro-benzimidazol

40. 6-nitro-benzimidazol

41. 5-nitrobenzoimidazole

42. 5-nitro-benzimidazole

43. Pubchem7543

44. Benzimidazole,5-nitro-

45. 4n9c

46. Acmc-209rse

47. 5-nitro-1h-benzimidazol

48. 5(6)-nitro-benzimidazole

49. 6-nitro-1h-benzoimidazole

50. 1h-benzimidazole,6-nitro-

51. 5(or6)-nitro-benzimidazol

52. Ac1q1y5c

53. A7v95ayt2t

54. Oprea1_525754

55. Oprea1_664147

56. Benzimidazole,5(or6)-nitro-

57. Schembl271340

58. 6-nitro-1h-benzo[d]imidazole

59. 5-nitro-1h-1,3-benzodiazole

60. Ac1l1o81

61. 5-nitro-1h-1,3-benzimidazole

62. Dtxsid8020965

63. Ctk2i9581

64. Ctk3j0760

65. Ks-00000wqw

66. Benzimidazole, 5-nitro- (8ci)

67. Nsc3068

68. Molport-000-279-707

69. Molport-001-641-067

70. Hms3079a05

71. Nsc-3068

72. Nsc58858

73. Zinc4693007

74. Tox21_201684

75. Tox21_302828

76. Anw-40284

77. Anw-46429

78. Bbl007924

79. Bdbm50208881

80. Nsc-58858

81. Sbb046252

82. Stk299272

83. 1h-benzimidazole, 5-nitro- (9ci)

84. Akos000275609

85. Akos003790796

86. Akos015970456

87. Ls-1964

88. Mcule-7385886412

89. Rtr-032834

90. 1h-benzo[d]imidazole,6-nitro-

91. Ncgc00091868-01

92. Ncgc00091868-02

93. Ncgc00091868-03

94. Ncgc00091868-04

95. Ncgc00091868-05

96. Ncgc00091868-06

97. Ncgc00256398-01

98. Ncgc00259233-01

99. 5(or 6)-nitrobenzimidazole,98%

100. Ac-11286

101. Aj-51955

102. Ak-86195

103. Am808099

104. An-24292

105. Bc201978

106. He001297

107. He086298

108. He086300

109. He086301

110. Kb-43913

111. Sc-07411

112. Smr001305771

113. Ab1001576

114. Db-057506

115. Kb-204856

116. St2406329

117. Tc-135174

118. Tr-032834

119. Bb 0219456

120. Eu-0067493

121. Ft-0620702

122. N0152

123. St45061660

124. T8309

125. V2292

126. A15926

127. L-1302

128. 040b457

129. I14-1395

130. W-100194

131. Inchi=1/c7h5n3o2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4h,(h,8,9

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 163.136 g/mol
Molecular Formula C7H5N3O2
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass163.038 g/mol
Monoisotopic Mass163.038 g/mol
Topological Polar Surface Area74.5 A^2
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)


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