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    CAS 490-64-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 490-64-2, Benzoic acid, 2,4,5-trimethoxy-, Asaronic acid, 9wdu77rbh9, Mfcd00002435, Asarylic acid
    Molecular Formula
    C10H12O5
    Molecular Weight
    212.20  g/mol
    InChI Key
    KVZUCOGWKYOPID-UHFFFAOYSA-N
    FDA UNII
    9WDU77RBH9
    2,4,5-trimethoxybenzoic acid is a natural product found in Alpinia flabellata with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,4,5-trimethoxybenzoic acid
    2.1.2 InChI
    InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)
    2.1.3 InChI Key
    KVZUCOGWKYOPID-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=CC(=C(C=C1C(=O)O)OC)OC
    2.2 Other Identifiers
    2.2.1 UNII
    9WDU77RBH9
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Asaronic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. 490-64-2

    2. Benzoic Acid, 2,4,5-trimethoxy-

    3. Asaronic Acid

    4. 9wdu77rbh9

    5. Mfcd00002435

    6. Asarylic Acid

    7. Calamonic Acid

    8. Einecs 207-715-9

    9. Ai3-38428

    10. Unii-9wdu77rbh9

    11. Schembl347214

    12. 2,4,5-trimethoxy-benzoic Acid

    13. Dtxsid4060076

    14. Chebi:167419

    15. Zinc388242

    16. Bcp10509

    17. Hy-y0586

    18. 2,4,5-trimethoxybenzoic Acid, 99%

    19. Akos000120293

    20. Ac-23556

    21. As-12059

    22. Sy013542

    23. Db-019816

    24. Am20060636

    25. Cs-0015360

    26. Ft-0609814

    27. T2627

    28. F11250

    29. 490t642

    30. A827651

    31. Q-200174

    32. Q63409348

    33. Z219997488

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 212.20 g/mol
    Molecular Formula C10H12O5
    XLogP31.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass212.06847348 g/mol
    Monoisotopic Mass212.06847348 g/mol
    Topological Polar Surface Area65 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity218
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1