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    BUILDING BLOCK

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    Chemistry

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    Also known as: 906657-86-1, 3-(benzyloxy)-5-bromo-2-methylpyridin-4-ol, 5-bromo-2-methyl-3-phenylmethoxy-1h-pyridin-4-one, Schembl82592, Schembl15324624, Mfcd16140264
    Molecular Formula
    C13H12BrNO2
    Molecular Weight
    294.14  g/mol
    InChI Key
    RTPDVDCGESIMNA-UHFFFAOYSA-N
    CAS 906657-86-1
    1 2D Structure

    CAS 906657-86-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-bromo-2-methyl-3-phenylmethoxy-1H-pyridin-4-one
    2.1.2 InChI
    InChI=1S/C13H12BrNO2/c1-9-13(12(16)11(14)7-15-9)17-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)
    2.1.3 InChI Key
    RTPDVDCGESIMNA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C(=O)C(=CN1)Br)OCC2=CC=CC=C2
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 906657-86-1

    2. 3-(benzyloxy)-5-bromo-2-methylpyridin-4-ol

    3. 5-bromo-2-methyl-3-phenylmethoxy-1h-pyridin-4-one

    4. Schembl82592

    5. Schembl15324624

    6. Mfcd16140264

    7. Zinc43827643

    8. Akos005071903

    9. Be-0031

    10. 3-benzyloxy-5-bromo-2-methyl-pyridine-4-ol

    11. 5-bromo-2-methyl-3-(phenylmethoxy)-4-pyridinol

    12. A922427

    2.3 Create Date
    2011-02-22
    3 Chemical and Physical Properties
    Molecular Weight 294.14 g/mol
    Molecular Formula C13H12BrNO2
    XLogP33.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass293.00514 g/mol
    Monoisotopic Mass293.00514 g/mol
    Topological Polar Surface Area38.3 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity368
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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