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    CAS-3949-36-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 3949-36-8, 3-acetyl-2h-chromen-2-one, 3-acetylchromen-2-one, Coumarin, 3-acetyl-, 2h-1-benzopyran-2-one, 3-acetyl-, 8-acetyl dimethoxycoumarin
    Molecular Formula
    C11H8O3
    Molecular Weight
    188.18  g/mol
    InChI Key
    CSPIFKKOBWYOEX-UHFFFAOYSA-N
    FDA UNII
    ID71XJ0D40
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-acetylchromen-2-one
    2.1.2 InChI
    InChI=1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3
    2.1.3 InChI Key
    CSPIFKKOBWYOEX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)C1=CC2=CC=CC=C2OC1=O
    2.2 Other Identifiers
    2.2.1 UNII
    ID71XJ0D40
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 3949-36-8

    2. 3-acetyl-2h-chromen-2-one

    3. 3-acetylchromen-2-one

    4. Coumarin, 3-acetyl-

    5. 2h-1-benzopyran-2-one, 3-acetyl-

    6. 8-acetyl Dimethoxycoumarin

    7. 3-acetyl-2h-1-benzopyran-2-one

    8. 3-acetylbenzopyran-2-one

    9. Chembl149463

    10. Id71xj0d40

    11. Nsc31678

    12. Nsc-31678

    13. 3-acetylcoumarine

    14. 3-acetyl Coumarin

    15. 2h-1-benzopyran-2-one,3-acetyl-

    16. Einecs 223-541-6

    17. Mfcd00006853

    18. Nsc 31678

    19. Ai3-61648

    20. Maybridge1_000885

    21. Prestwick0_000891

    22. Prestwick1_000891

    23. Prestwick2_000891

    24. Prestwick3_000891

    25. 3-acetylcoumarin, 96%

    26. Unii-id71xj0d40

    27. Bspbio_000702

    28. Mls002154052

    29. Schembl181862

    30. 3-acetyl-1-benzopyran-2-one

    31. Spbio_002911

    32. Bpbio1_000774

    33. 3-acetyl-2h-chromen-2-one #

    34. Chebi:95250

    35. Hms544a05

    36. Zinc57909

    37. Dtxsid10192627

    38. Chebi:137384

    39. Hms1570d04

    40. Hms2097d04

    41. Hms3059m24

    42. Act07891

    43. Bbl008903

    44. Bdbm50353724

    45. Btb 03234

    46. Stk257028

    47. Akos001083007

    48. Ccg-214663

    49. Ps-9795

    50. Ncgc00016644-01

    51. Ncgc00016644-02

    52. Ncgc00179470-01

    53. Amy202003292

    54. Nci60_002723

    55. Smr000054344

    56. Cas-3949-36-8

    57. Db-022157

    58. A2200

    59. Ab00513949

    60. Cs-0149257

    61. Eu-0067526

    62. Ft-0614886

    63. D78193

    64. A824571

    65. Ae-641/00804058

    66. J-511498

    67. Brd-k26954192-001-03-5

    68. Brd-k26954192-001-06-8

    69. Q27167088

    70. F0150-0014

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 188.18 g/mol
    Molecular Formula C11H8O3
    XLogP31.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass188.047344113 g/mol
    Monoisotopic Mass188.047344113 g/mol
    Topological Polar Surface Area43.4 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity304
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1