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    BUILDING BLOCK

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    Chemistry

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    Also known as: 654655-69-3, Quinoline, 6-bromo-2-methoxy-3-(phenylmethyl)-, 6-bromo-2-methoxy-3-benzylquinoline, Mfcd22493488, 3-benzyl-6-bromo-2-methoxy-quinoline, Schembl296886
    Molecular Formula
    C17H14BrNO
    Molecular Weight
    328.2  g/mol
    InChI Key
    WMFHVNYOCKTDMX-UHFFFAOYSA-N
    CAS 654655-69-3
    1 2D Structure

    CAS 654655-69-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-benzyl-6-bromo-2-methoxyquinoline
    2.1.2 InChI
    InChI=1S/C17H14BrNO/c1-20-17-14(9-12-5-3-2-4-6-12)10-13-11-15(18)7-8-16(13)19-17/h2-8,10-11H,9H2,1H3
    2.1.3 InChI Key
    WMFHVNYOCKTDMX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=C(C=C2C=C(C=CC2=N1)Br)CC3=CC=CC=C3
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 654655-69-3

    2. Quinoline, 6-bromo-2-methoxy-3-(phenylmethyl)-

    3. 6-bromo-2-methoxy-3-benzylquinoline

    4. Mfcd22493488

    5. 3-benzyl-6-bromo-2-methoxy-quinoline

    6. Schembl296886

    7. Amy457

    8. Dtxsid90470319

    9. Bcp07764

    10. 2-methoxy-3-benzyl-6-bromoquinoline

    11. Zinc38214180

    12. Akos016003561

    13. Ds-2432

    14. Ac-28386

    15. Sy105538

    16. Cs-0009939

    17. A851590

    18. F9995-2406

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 328.2 g/mol
    Molecular Formula C17H14BrNO
    XLogP35.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count3
    Exact Mass327.02588 g/mol
    Monoisotopic Mass327.02588 g/mol
    Topological Polar Surface Area22.1 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity305
    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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