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    CAS-99-55-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 99-55-8, 2-amino-4-nitrotoluene, 5-nitro-o-toluidine, 2-methyl-5-nitrobenzenamine, Fast scarlet g, Pnot
    Molecular Formula
    C7H8N2O2
    Molecular Weight
    152.15  g/mol
    InChI Key
    DSBIJCMXAIKKKI-UHFFFAOYSA-N
    FDA UNII
    433MYH2DWM
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-methyl-5-nitroaniline
    2.1.2 InChI
    InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3
    2.1.3 InChI Key
    DSBIJCMXAIKKKI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=C(C=C1)[N+](=O)[O-])N
    2.2 Other Identifiers
    2.2.1 UNII
    433MYH2DWM
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 5-nitro-2-toluidine

    2. 5-nitro-2-toluidine Monohydrochloride

    3. 5-nitro-2-toluidine Sulfate

    4. 5-nitro-ortho-toluidine

    2.3.2 Depositor-Supplied Synonyms

    1. 99-55-8

    2. 2-amino-4-nitrotoluene

    3. 5-nitro-o-toluidine

    4. 2-methyl-5-nitrobenzenamine

    5. Fast Scarlet G

    6. Pnot

    7. Scarlet G Base

    8. 4-nitro-2-aminotoluene

    9. Devol Scarlet B

    10. 3-nitro-6-methylaniline

    11. Fast Scarlet G Base

    12. Benzenamine, 2-methyl-5-nitro-

    13. 5-nitro-2-toluidine

    14. Diabase Scarlet G

    15. Scarlet Base Nsp

    16. Fast Red Sg Base

    17. O-toluidine, 5-nitro-

    18. Fast Scarlet Base G

    19. 6-methyl-3-nitroaniline

    20. 1-amino-2-methyl-5-nitrobenzene

    21. Fast Scarlet Base J

    22. Fast Scarlet J Salt

    23. Fast Scarlet T Base

    24. Lake Scarlet G Base

    25. Daito Scarlet Base G

    26. Devol Scarlet G Salt

    27. Diazo Fast Scarlet G

    28. Azofix Scarlet G Salt

    29. Fast Scarlet Gc Base

    30. Scarlet Base Ciba Ii

    31. Scarlet Base Irga Ii

    32. Kayaku Scarlet G Base

    33. Mitsui Scarlet G Base

    34. Azogene Fast Scarlet G

    35. Lithosol Orange R Base

    36. Symulon Scarlet G Base

    37. C.i. Azoic Diazo Component 12

    38. Amarthol Fast Scarlet G Base

    39. Hiltonil Fast Scarlet G Base

    40. 2-methyl-5-nitro-benzeneamine

    41. Naphthanil Scarlet G Base

    42. Fast Scarlet G Salt

    43. Naphtoelan Fast Scarlet G Base

    44. Sugai Fast Scarlet G Base

    45. Azoene Fast Scarlet Gc Base

    46. Azoene Fast Scarlet Gc Salt

    47. Amarthol Fast Scarlet G Salt

    48. Dainichi Fast Scarlet G Base

    49. Hiltonil Fast Scarlet G Salt

    50. 5-nitro-2-methylaniline

    51. Hiltonil Fast Scarlet Gc Base

    52. Naphtoelan Fast Scarlet G Salt

    53. 5-nitro-ortho-toluidine

    54. Fast Scarlet M4nt Base

    55. Rcra Waste Number U181

    56. Azoic Diazo Component 12

    57. Nci-c01843

    58. C.i. 37105

    59. Ci 37105

    60. O-amino-p-nitrotoluene

    61. 433myh2dwm

    62. Azoic Diazo Component 12, Base

    63. Dtxsid4020959

    64. Chebi:66891

    65. Nsc-8947

    66. Mfcd00007741

    67. Dtxcid60959

    68. 2-methyl-5-nitro Aniline

    69. Cas-99-55-8

    70. Smr000343278

    71. Ccris 483

    72. Ci Azoic Diazo Component 12

    73. Hsdb 4144

    74. Fast Scarlet Mn4t Base

    75. Nsc 8947

    76. Einecs 202-765-8

    77. Rcra Waste No. U181

    78. Unii-433myh2dwm

    79. 2-methyl-5-nitrophenylamine

    80. Brn 0879021

    81. Ai3-01557

    82. Conazoic Diazo Ab

    83. Amino-nitro-toluene

    84. C.i. Azoic Diazo Component No. 12

    85. 3-nitro-6-methylanilin

    86. 2-methyl,5-nitroaniline

    87. 2-amino-4-nitro Toluene

    88. 2-amino-4-nitro-toluene

    89. 2-methyl-5-nitro-aniline

    90. 2-methyl-5-nitroaniline-

    91. Fast Scarlet M 4nt Base

    92. Ec 202-765-8

    93. Wln: Zr B1 Enw

    94. Schembl2313

    95. Azoene Fast Scarlet G Salt

    96. 4-12-00-01807 (beilstein Handbook Reference)

    97. Mls000517118

    98. Mls002152874

    99. 2-methyl-5-nitro-phenylamine

    100. (2-methyl-5-nitrophenyl)amine

    101. Chembl324642

    102. 2-methyl-5-nitroaniline, 95%

    103. 2-methyl-5-nitroaniline, 98%

    104. 4-nitro-2-amino-1-methylbenzene

    105. Nsc8947

    106. 1-methyl-2-amino-4-nitrobenzene

    107. 2-methyl-5-nitroaniline, 98+%

    108. Hms2679n16

    109. Bcp24941

    110. Cs-m3392

    111. Str03005

    112. 5-nitro-o-toluidine [hsdb]

    113. Tox21_201945

    114. Tox21_300134

    115. Stl163886

    116. Akos000119136

    117. Sb10516

    118. 5-nitro-ortho-toluidine [iarc]

    119. 5-nitro-o-toluidine, Analytical Standard

    120. Ncgc00091592-01

    121. Ncgc00091592-02

    122. Ncgc00091592-03

    123. Ncgc00091592-04

    124. Ncgc00254217-01

    125. Ncgc00259494-01

    126. Db-030868

    127. 2-methyl-5-nitroaniline, Analytical Standard

    128. Am20060769

    129. Ft-0620718

    130. Ft-0620719

    131. N0115

    132. En300-17407

    133. D77508

    134. Ah-034/32850060

    135. Q-100917

    136. 2-amino-4-nitrotoluene 10 Microg/ml In Acetonitrile

    137. 2-amino-4-nitrotoluene 100 Microg/ml In Acetonitrile

    138. Q27135494

    139. Z56926522

    140. F2190-0478

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 152.15 g/mol
    Molecular Formula C7H8N2O2
    XLogP31.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count0
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area71.8
    Heavy Atom Count11
    Formal Charge0
    Complexity155
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    5-Nitro-ortho-toluidine was identified as a product of the microbial transformation by Mucrosporium sp. of 2,4-dinitrotoluene, a compound common in water discharges and effluents from ammunition plants, ammunition loading facilities and sites for the destruction of stockpiled weapons ... . 5-Nitro-ortho-toluidine was identified as an intermediate in the anaerobic biotransformation of 2,4-dinitrotoluene added to a sample of municipal activated sludge ... . 5-Nitro-ortho-toluidine is formed enzymatically from 2,4-dinitrotoluene by liver and lung microsomal fractions from mice ... by liver microsomal and cytosolic fractions from rats ... and by intestinal microorganisms from rats and mice ... . 5-Nitro-ortho-toluidine and its N-acetyl derivative were identified as minor metabolites of 2,4-(14)C-dinitrotoluene when this compound was administered orally to male and female Fischer 344 rats at doses of 35, 63 or 100 mg/kg bw ... . Human intestinal microflora catalyse the reductive metabolism of 2,4-dinitrotoluene to 5-nitro-ortho-toluidine and 4-amino-2-nitrotoluene via nitroso intermediates ... .

    IARC. Monographs on the Evaluation of the Carcinogenic Risk of Chemicals to Humans. Geneva: World Health Organization, International Agency for Research on Cancer, 1972-PRESENT. (Multivolume work). Available at: https://monographs.iarc.fr/ENG/Classification/index.php, p. 48:171 (1991)