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    CAS 3468-01-7

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 3468-01-7, 3-methyl-4-oxo-2-phenyl-4h-chromene-8-carboxylic acid, 8-carboxy-3-methylflavone, 3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid, 4h-1-benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-, Mfcd00040998
    Molecular Formula
    C17H12O4
    Molecular Weight
    280.27  g/mol
    InChI Key
    KMMBBZOSQNLLMN-UHFFFAOYSA-N
    FDA UNII
    O8RCM70C48
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid
    2.1.2 InChI
    InChI=1S/C17H12O4/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11/h2-9H,1H3,(H,19,20)
    2.1.3 InChI Key
    KMMBBZOSQNLLMN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(OC2=C(C1=O)C=CC=C2C(=O)O)C3=CC=CC=C3
    2.2 Other Identifiers
    2.2.1 UNII
    O8RCM70C48
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 3468-01-7

    2. 3-methyl-4-oxo-2-phenyl-4h-chromene-8-carboxylic Acid

    3. 8-carboxy-3-methylflavone

    4. 3-methyl-4-oxo-2-phenylchromene-8-carboxylic Acid

    5. 4h-1-benzopyran-8-carboxylic Acid, 3-methyl-4-oxo-2-phenyl-

    6. Mfcd00040998

    7. Flavoxate Related Compound A

    8. O8rcm70c48

    9. 3-methyl-4-oxo-2-phenyl-4h-1-benzopyran-8-carboxylic Acid

    10. Chebi:61237

    11. 3-methylflavone-8-carboxylic Acid (mfca)

    12. Enamine_005545

    13. Flavoxate Impurity A

    14. Chembl1615

    15. Unii-o8rcm70c48

    16. Schembl2480956

    17. 3-methylflavone-8-carboxaldehyde

    18. Zinc57646

    19. Dtxsid00188231

    20. Hms1409m01

    21. Amy37080

    22. Bcp10531

    23. Einecs 222-425-2

    24. Ac-103

    25. Bbl010098

    26. Lmpk12113395

    27. Stk801454

    28. Akos000120623

    29. Cs-w012276

    30. Vs-02315

    31. Db-028552

    32. 3-methyl-2-phenylchromone-8-carboxylic Acid

    33. Ft-0616159

    34. Ft-0657025

    35. Ft-0671781

    36. M2371

    37. En300-17190

    38. Flavoxate Related Compound A [usp-rs]

    39. 3-methylflavone-8-carboxylic Acid-d5 (mfca-d5)

    40. 468m017

    41. Sr-01000041080

    42. Sr-01000041080-1

    43. W-106715

    44. 3-methyl-4-oxo-2-phenyl-4h-chromene-8-carboxylicacid

    45. 8-carboxy-3-methyl-4-oxo-2-phenyl-4h-1-benzopyran

    46. Q27130916

    47. Flavoxate Hydrochloride Impurity A [ep Impurity]

    48. 2-phenyl-3-methyl-4-oxo-4h-1-benzopyran-8-carboxylic Acid

    49. 3-methyl-4-oxo-2-phenyl-4h-chromene-8-carboxylic Acid #

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 280.27 g/mol
    Molecular Formula C17H12O4
    XLogP33.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass280.07355886 g/mol
    Monoisotopic Mass280.07355886 g/mol
    Topological Polar Surface Area63.6 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity473
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1