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    621-59-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 3-hydroxy-4-methoxybenzaldehyde, 621-59-0, Isovanilline, 5-formylguaiacol, 3-hydroxy-p-anisaldehyde, Benzaldehyde, 3-hydroxy-4-methoxy-
    Molecular Formula
    C8H8O3
    Molecular Weight
    152.15  g/mol
    InChI Key
    JVTZFYYHCGSXJV-UHFFFAOYSA-N
    FDA UNII
    4A9N90H9X6
    Isovanillin is a natural product found in Ficus erecta var. beecheyana, Sphallerocarpus gracilis, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-hydroxy-4-methoxybenzaldehyde
    2.1.2 InChI
    InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
    2.1.3 InChI Key
    JVTZFYYHCGSXJV-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=C(C=C(C=C1)C=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    4A9N90H9X6
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Iso-vanillin

    2. Isovanillin, Potassium Salt

    2.3.2 Depositor-Supplied Synonyms

    1. 3-hydroxy-4-methoxybenzaldehyde

    2. 621-59-0

    3. Isovanilline

    4. 5-formylguaiacol

    5. 3-hydroxy-p-anisaldehyde

    6. Benzaldehyde, 3-hydroxy-4-methoxy-

    7. 3-hydroxyanisaldehyde

    8. 3-hydroxy-4-methoxy-benzaldehyde

    9. Isovanicaline

    10. Iso-vanillin

    11. P-anisaldehyde, 3-hydroxy-

    12. 3-hydroxy-4-anisaldehyde

    13. Oxy-3 Methoxy-4 Benzaldehyde

    14. 4-methoxy-3-hydroxybenzaldehyde

    15. Mfcd00003369

    16. 5-formyl-2-methoxyphenol

    17. 3-hydroxy-para-anisaldehyde

    18. Chembl275563

    19. Dtxsid7049423

    20. 4a9n90h9x6

    21. Nsc-82996

    22. 3-hydroxy-4-methoxybenzaldehyde-d3

    23. Isovanilin

    24. Oxy-3 Methoxy-4 Benzaldehyde [french]

    25. Einecs 210-694-9

    26. Nsc 82996

    27. Brn 1073021

    28. Isovaniline

    29. Unii-4a9n90h9x6

    30. 3-hydroxy-4-methoxy Benzaldehyde

    31. Isovanillic Aldehyde

    32. Wln: Vhr Cq Do1

    33. Isovanillin, >=95.0%

    34. Nciopen2_001085

    35. Schembl70256

    36. 4-08-00-01764 (beilstein Handbook Reference)

    37. Mls000574853

    38. 3-hydroxy4-methoxybenzaldehyde

    39. M-hydroxy-p-methoxybenzaldehyde

    40. 3-hydroxy-4methoxy-benzaldehyde

    41. 4-methoxy-5-hydroxybenzaldehyde

    42. Dtxcid6029383

    43. 4-methoxy-3-hydroxy-benzaldehyde

    44. Chebi:193161

    45. 3-hydroxy-4-methoxy- Benzaldehyde

    46. Hms2194i16

    47. Hms3348h19

    48. Amy40113

    49. Hy-i0637

    50. Nsc82996

    51. Tox21_202858

    52. Ac-541

    53. Bdbm50240367

    54. S4943

    55. Akos000120260

    56. 3-hydroxy-4-methoxybenzaldehyde, 99%

    57. Ccg-266226

    58. Cs-w009023

    59. Ps-4589

    60. Ncgc00247609-01

    61. Ncgc00260404-01

    62. Cas-621-59-0

    63. Smr000156287

    64. Sy001500

    65. Ft-0615821

    66. Ft-0615853

    67. Ft-0669804

    68. H0263

    69. I0519

    70. En300-20433

    71. A833619

    72. Q412986

    73. Q-100718

    74. F1995-0251

    75. Z104478184

    76. Inchi=1/c8h8o3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10h,1h

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 152.15 g/mol
    Molecular Formula C8H8O3
    XLogP31
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area46.5
    Heavy Atom Count11
    Formal Charge0
    Complexity135
    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

    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.)