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    CAS 139-85-5

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: Protocatechualdehyde, 139-85-5, Protocatechuic aldehyde, Rancinamycin iv, Benzaldehyde, 3,4-dihydroxy-, 4-formyl-1,2-dihydroxybenzene
    Molecular Formula
    C7H6O3
    Molecular Weight
    138.12  g/mol
    InChI Key
    IBGBGRVKPALMCQ-UHFFFAOYSA-N
    FDA UNII
    4PVP2HCH4T
    3,4-dihydroxybenzaldehyde is a natural product found in Visnea mocanera, Amomum subulatum, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3,4-dihydroxybenzaldehyde
    2.1.2 InChI
    InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
    2.1.3 InChI Key
    IBGBGRVKPALMCQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1C=O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    4PVP2HCH4T
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Protocatechualdehyde

    2. Protocatechualdehyde, 3h-labeled

    3. Protocatechualdehyde, Formyl-14c-labeled

    4. Protocatechuic Aldehyde

    5. Rancinamycin Iv

    2.3.2 Depositor-Supplied Synonyms

    1. Protocatechualdehyde

    2. 139-85-5

    3. Protocatechuic Aldehyde

    4. Rancinamycin Iv

    5. Benzaldehyde, 3,4-dihydroxy-

    6. 4-formyl-1,2-dihydroxybenzene

    7. 3,4-dihydroxybenzenecarbonal

    8. 3,4-dihydroxy-benzaldehyde

    9. 4-formyl-1,2-benzenediol

    10. Mfcd00003370

    11. 1,2-dihydroxy-4-formylbenzene

    12. Nsc 22961

    13. Chebi:50205

    14. 4pvp2hch4t

    15. 3,4-dihydroxy Benzaldehyde

    16. Mls000069606

    17. 3,4-dihydroxybenzaldehyde, 97%

    18. Nsc-22961

    19. Catechaldehyde

    20. Smr000059038

    21. Einecs 205-377-7

    22. Unii-4pvp2hch4t

    23. 3,4-dihydroxybenzyl Aldehyde

    24. Protocatechuicaldehyde

    25. Opera_id_356

    26. 3,4 Dihydroxybenzaldehyde

    27. 4,5-dihydroxybenzaldehyde

    28. 3, 4-dihydroxybenzaldehyde

    29. 3,4-dhbaop

    30. Schembl36350

    31. Mls001148401

    32. Chembl222021

    33. Gm-w03

    34. Megxm0_000158

    35. Dtxsid4074512

    36. Acon1_001620

    37. Nc 033

    38. Protocatechualdehyde [mi]

    39. Zinc13245

    40. Hms2236h03

    41. Hms3370f03

    42. Bcp00880

    43. Hy-n0295

    44. Nsc22961

    45. Dihydroxybenzaldehyde, 3,4-

    46. Protocatechuicaldehyde [inci]

    47. Bbl010377

    48. S3952

    49. Stl146017

    50. Akos000119507

    51. 3,4-dihydroxybenzaldehyde, Homopolymer

    52. Ccg-266142

    53. Cs-w009195

    54. Db11268

    55. Ps-5533

    56. Ncgc00180319-01

    57. Ac-10830

    58. Ac-34922

    59. Bp-11465

    60. Sy001411

    61. Am20020464

    62. D0566

    63. Ft-0614322

    64. N2276

    65. 3,4-dihydroxybenzaldehyde, Analytical Standard

    66. 39d855

    67. A14824

    68. A15221

    69. D-3480

    70. Ar-360/40191185

    71. Q411602

    72. 3,4-dihydroxybenzaldehyde, Purum, >=97.0% (hplc)

    73. 4-(hydroxymethylene)-2-hydroxy-2,5-cyclohexadien-1-one

    74. F2190-0614

    75. 3,4-dihydroxybenzaldehyde, Vetec(tm) Reagent Grade, 97%

    76. H6n

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 138.12 g/mol
    Molecular Formula C7H6O3
    XLogP31.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass138.031694049 g/mol
    Monoisotopic Mass138.031694049 g/mol
    Topological Polar Surface Area57.5 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity124
    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

    Anticoagulants

    Agents that prevent BLOOD CLOTTING. (See all compounds classified as Anticoagulants.)