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    CAS 5803-30-5

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 5803-30-5, 1-(2,5-dimethoxyphenyl)propan-1-one, 2,5-dimethoxypropiophenone, 1-propanone, 1-(2,5-dimethoxyphenyl)-, Propiophenone, 2',5'-dimethoxy-, Lk97f4859q
    Molecular Formula
    C11H14O3
    Molecular Weight
    194.23  g/mol
    InChI Key
    DKVCHMQHUMLKPO-UHFFFAOYSA-N
    FDA UNII
    LK97F4859Q
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(2,5-dimethoxyphenyl)propan-1-one
    2.1.2 InChI
    InChI=1S/C11H14O3/c1-4-10(12)9-7-8(13-2)5-6-11(9)14-3/h5-7H,4H2,1-3H3
    2.1.3 InChI Key
    DKVCHMQHUMLKPO-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCC(=O)C1=C(C=CC(=C1)OC)OC
    2.2 Other Identifiers
    2.2.1 UNII
    LK97F4859Q
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 5803-30-5

    2. 1-(2,5-dimethoxyphenyl)propan-1-one

    3. 2,5-dimethoxypropiophenone

    4. 1-propanone, 1-(2,5-dimethoxyphenyl)-

    5. Propiophenone, 2',5'-dimethoxy-

    6. Lk97f4859q

    7. Brn 1945185

    8. Einecs 227-357-7

    9. 1-propanone, 1-(2,5-dimethoxyphenyl)- (9ci)

    10. 2,5-dimethoxy Propiophenone

    11. 4-08-00-01839 (beilstein Handbook Reference)

    12. Unii-lk97f4859q

    13. Schembl5743965

    14. Dtxsid20206749

    15. 1-(2,5-dimethoxyphenyl)propanone

    16. Zinc397485

    17. Akos000151717

    18. 1-(2,5-dimethoxyphenyl)-1-propanone

    19. 1-(2,5-dimethoxy-phenyl)-propan-1-one

    20. 1-(2,5-dimethoxyphenyl)-1-propanone #

    21. Ac-16573

    22. Ac-30870

    23. As-58839

    24. Cs-0314683

    25. D4817

    26. Ft-0635860

    27. N12466

    28. W-105416

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 194.23 g/mol
    Molecular Formula C11H14O3
    XLogP32
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass194.094294304 g/mol
    Monoisotopic Mass194.094294304 g/mol
    Topological Polar Surface Area35.5 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity191
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1