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    CAS 498-02-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Apocynin, 498-02-2, 4'-hydroxy-3'-methoxyacetophenone, 1-(4-hydroxy-3-methoxyphenyl)ethanone, Acetoguaiacone, Apocynine
    Molecular Formula
    C9H10O3
    Molecular Weight
    166.17  g/mol
    InChI Key
    DFYRUELUNQRZTB-UHFFFAOYSA-N
    FDA UNII
    B6J7B9UDTR
    Acetovanillone is a metabolite found in or produced by Saccharomyces cerevisiae.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(4-hydroxy-3-methoxyphenyl)ethanone
    2.1.2 InChI
    InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3
    2.1.3 InChI Key
    DFYRUELUNQRZTB-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)C1=CC(=C(C=C1)O)OC
    2.2 Other Identifiers
    2.2.1 UNII
    B6J7B9UDTR
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4'-hydroxy-3'-methoxyacetophenone

    2. 4-hydroxy-3-methoxyacetophenone

    3. Apocynin

    4. Apocynine

    2.3.2 Depositor-Supplied Synonyms

    1. Apocynin

    2. 498-02-2

    3. 4'-hydroxy-3'-methoxyacetophenone

    4. 1-(4-hydroxy-3-methoxyphenyl)ethanone

    5. Acetoguaiacone

    6. Apocynine

    7. Acetoguaiacon

    8. 4-acetyl-2-methoxyphenol

    9. Acetovanilone

    10. Acetovanyllon

    11. 4-hydroxy-3-methoxyacetophenone

    12. Ethanone, 1-(4-hydroxy-3-methoxyphenyl)-

    13. 3-methoxy-4-hydroxyacetophenone

    14. 1-(4-hydroxy-3-methoxyphenyl)ethan-1-one

    15. 4-hydroxy-3-methoxyphenyl Methyl Ketone

    16. Acetophenone, 4'-hydroxy-3'-methoxy-

    17. Nsc 209524

    18. 3-metoksy-4-hydroksyacetofenon

    19. 2-methoxy-4-acetylphenol

    20. Acetovanillon

    21. B6j7b9udtr

    22. Nsc-209524

    23. Chebi:2781

    24. 1-(4-hydroxy-3-methoxy-phenyl)-ethanone

    25. Wln: 1vr Dq Co1

    26. Einecs 207-854-5

    27. Brn 0637373

    28. Ccris 7285

    29. Unii-b6j7b9udtr

    30. 3-metoksy-4-hydroksyacetofenon [polish]

    31. Ai3-15892

    32. 4-acetylguaiacol

    33. 1-(4-hydroxy-3-methoxy-phenyl)ethanone

    34. Apocynin [mi]

    35. Apocynin (acetovanillone)

    36. Bmse000584

    37. Bmse010031

    38. Phenol, 4-acetyl-2-methoxy

    39. 4-08-00-01814 (beilstein Handbook Reference)

    40. Mls001304972

    41. Schembl109514

    42. 4-hydroxy3-methoxyacetophenone

    43. 4hydroxy-3-methoxyacetophenone

    44. Acetovanillone, >=98%, Fg

    45. Chembl346919

    46. Dtxsid7060097

    47. 4-hydroxy -3-methoxyacetophenone

    48. Nsc2146

    49. Acetovanillone, Analytical Standard

    50. Hms3651h03

    51. Zinc162515

    52. 3'-methoxy-4'-hydroxyacetophenone

    53. Hy-n0088

    54. Nsc 2146

    55. Nsc-2146

    56. Str03975

    57. 3-methyl Methcathinone Hydrochloride

    58. Bbl009710

    59. Mfcd00008747

    60. Nsc209524

    61. S2425

    62. Stl141075

    63. Zinc00162515

    64. Akos000120562

    65. 4-hydroxy-3-methoxyphenyl Methyl Keton

    66. Ccg-266327

    67. Cs-5647

    68. Db12618

    69. Fs-3673

    70. 1-(4-hydroxy-3-methoxyphenyl)-ethanone

    71. Ncgc00247065-01

    72. 4'-hydroxy-3'-methoxyacetophenone, 98%

    73. Ac-29981

    74. Smr000752909

    75. 1-(4-hydroxy-3-methoxyphenyl)-1-ethanone

    76. Am20090774

    77. Ft-0618638

    78. H0261

    79. Sw219526-1

    80. D70564

    81. Aa-504/20839006

    82. Q414754

    83. Q-200477

    84. Acetophenone,4-hydroxy,3-methoxy Acetovanillon

    85. F2191-0004

    86. 16522-48-8

    87. I75

    2.4 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 166.17 g/mol
    Molecular Formula C9H10O3
    XLogP30.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass166.062994177 g/mol
    Monoisotopic Mass166.062994177 g/mol
    Topological Polar Surface Area46.5 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity167
    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 MeSH Pharmacological Classification

    Antioxidants

    Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues. (See all compounds classified as Antioxidants.)

    Enzyme Inhibitors

    Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)

    Anti-Inflammatory Agents, Non-Steroidal

    Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects. (See all compounds classified as Anti-Inflammatory Agents, Non-Steroidal.)