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    CAS-551-93-9

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 551-93-9, 1-(2-aminophenyl)ethanone, O-aminoacetophenone, 2-acetylaniline, O-acetylaniline, O-aminoacetylbenzene
    Molecular Formula
    C8H9NO
    Molecular Weight
    135.16  g/mol
    InChI Key
    GTDQGKWDWVUKTI-UHFFFAOYSA-N
    FDA UNII
    69Y77091BC
    O-aminoacetophenone is a natural product found in Castanopsis cuspidata, Streptomyces, and Vitis vinifera with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(2-aminophenyl)ethanone
    2.1.2 InChI
    InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3
    2.1.3 InChI Key
    GTDQGKWDWVUKTI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)C1=CC=CC=C1N
    2.2 Other Identifiers
    2.2.1 UNII
    69Y77091BC
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2-aminoacetophenone

    2. 2-aminoacetophenone Hydrochloride

    3. O-aminoacetophenone

    4. Ortho-aminoacetophenone

    2.3.2 Depositor-Supplied Synonyms

    1. 551-93-9

    2. 1-(2-aminophenyl)ethanone

    3. O-aminoacetophenone

    4. 2-acetylaniline

    5. O-acetylaniline

    6. O-aminoacetylbenzene

    7. 1-acetyl-2-aminobenzene

    8. Acetophenone, 2'-amino-

    9. Ethanone, 1-(2-aminophenyl)-

    10. 1-(2-aminophenyl)-ethanone

    11. 1-(2-aminophenyl)ethan-1-one

    12. Ortho-aminoacetophenone

    13. 2'-amonioacetophenone

    14. 2-acetylphenylamine

    15. Nsc 8820

    16. Mfcd00007717

    17. O-aminophenyl Methyl Ketone

    18. 1-(2-amino-phenyl)-ethanone

    19. Nsc-8820

    20. 69y77091bc

    21. 125507-96-2

    22. Ethanol, 1-(6-imino-2,4-cyclohexadien-1-ylidene)- (9ci)

    23. 2'-aminoacetophenone, >=98%

    24. Ethanone, 1-(aminophenyl)-

    25. Unii-69y77091bc

    26. Hsdb 5494

    27. 6-acetyl-aniline

    28. 2'aminoacetophenone

    29. 5 Kaal

    30. Einecs 209-002-8

    31. O-amino Acetophenone

    32. Orthoaminoacetophenone

    33. 2`-aminoacetophenone

    34. 1-acetyl-aminobenzene

    35. 2'-amino Acetophenone

    36. Ai3-04095

    37. 1-(aminophenyl)-ethanone

    38. Dsstox_cid_30784

    39. 1-(2'-aminophenyl)ethanone

    40. Dsstox_gsid_52213

    41. 2'-aminoacetophenone, 98%

    42. Schembl309044

    43. 2-(methylcarbonyl)benzeneamine

    44. 1-(2-aminophenyl)ethanone #

    45. 1-(2-aminophenyl)-1-ethanone

    46. Chembl2251601

    47. Dtxsid4052213

    48. Fema No. 3906

    49. 1-(2-aminophenyl)ethane-1-one

    50. Chebi:91110

    51. Fema 3906

    52. Gtdqgkwdwvukti-uhfffaoysa-

    53. Nsc8820

    54. 1-(2-aminophenyl)ethanone, 9ci

    55. O-aminoacetophenone [hsdb]

    56. Zinc164490

    57. Cs-d1191

    58. Hy-i0501

    59. Str00923

    60. 2'-aminoacetophenone [fhfi]

    61. Tox21_304027

    62. Stl146696

    63. Akos000120944

    64. Ps-4579

    65. Ncgc00357236-01

    66. 2'-aminoacetophenone, Analytical Standard

    67. 27941-88-4

    68. Ac-25881

    69. Bp-21338

    70. Cas-551-93-9

    71. Sy001368

    72. Db-014028

    73. A0250

    74. Am20060473

    75. Ft-0611221

    76. 2 Inverted Exclamation Mark -aminoacetophenone

    77. 51a939

    78. A929275

    79. J-507741

    80. W-105581

    81. Q27163057

    82. Vnj

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 135.16 g/mol
    Molecular Formula C8H9NO
    XLogP31.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass135.068413911 g/mol
    Monoisotopic Mass135.068413911 g/mol
    Topological Polar Surface Area43.1 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity133
    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

    YIELDS 2-CARBOXAMIDO-4-METHYLQUINAZOLINE, 2-HYDROXYMETHYL-4-METHYLQUINAZOLINE, & 4-METHYLQUINAZOLINE IN PSEUDOMONAS. /FROM TABLE/

    Goodwin, B.L. Handbook of Intermediary Metabolism of Aromatic Compounds. New York: Wiley, 1976., p. A-30

    2-AMINO-3-HYDROXYACETOPHENONE WAS ISOLATED FROM URINE OF RATS GIVEN 15 MG 2-AMINOACETOPHENONE/KG/DAY FOR 4 DAYS & FROM THE SUPERNATANT OF CULTURES OF RAT LIVER MICROSOMES INCUBATED WITH 2-AMINOACETOPHENONE FOR 2 HR AT 37 C.

    PMID:5581083 KASEDA H ET AL; EXPERIENTIA 27 (4): 368 (1971)

    IN CELL-FREE EXTRACTS OF BACILLUS SUBTILIS, 2'-AMINOACETOPHENONE WAS UTILIZED AS RAPIDLY AS AMINOACETONE.

    HIGGINS IJ ET AL; NATURE (LONDON) 215 (5103): 887 (1967)