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    CAS 28294-48-6

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 28294-48-6, [4-(2-bromoacetyl)-2,6-dimethoxyphenyl] acetate, Ethanone, 1-[4-(acetyloxy)-3,5-dimethoxyphenyl]-2-bromo-, Schembl1929760, Dtxsid50545911, Akos022173247
    Molecular Formula
    C12H13BrO5
    Molecular Weight
    317.13  g/mol
    InChI Key
    DQLCIZRXDSMYEF-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [4-(2-bromoacetyl)-2,6-dimethoxyphenyl] acetate
    2.1.2 InChI
    InChI=1S/C12H13BrO5/c1-7(14)18-12-10(16-2)4-8(9(15)6-13)5-11(12)17-3/h4-5H,6H2,1-3H3
    2.1.3 InChI Key
    DQLCIZRXDSMYEF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)OC1=C(C=C(C=C1OC)C(=O)CBr)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 28294-48-6

    2. [4-(2-bromoacetyl)-2,6-dimethoxyphenyl] Acetate

    3. Ethanone, 1-[4-(acetyloxy)-3,5-dimethoxyphenyl]-2-bromo-

    4. Schembl1929760

    5. Dtxsid50545911

    6. Akos022173247

    7. 4-(bromoacetyl)-2,6-dimethoxyphenyl Acetate

    8. 4-(2-bromoacetyl)-2,6-dimethoxyphenylacetate

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 317.13 g/mol
    Molecular Formula C12H13BrO5
    XLogP32.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count6
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area61.8
    Heavy Atom Count18
    Formal Charge0
    Complexity293
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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