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    CAS 104224-63-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 104224-63-7, 2-(1-adamantyl)-4-bromoanisole, 1-(5-bromo-2-methoxy-phenyl)adamantane, 2-(1-adamantane)-4-bromoanisole, 2-(1-adamantyl)-4-bromo anisole, Tricyclo[3.3.1.13,7]decane, 1-(5-bromo-2-methoxyphenyl)-
    Molecular Formula
    C17H21BrO
    Molecular Weight
    321.3  g/mol
    InChI Key
    QQAMHHZQONQBFZ-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(5-bromo-2-methoxyphenyl)adamantane
    2.1.2 InChI
    InChI=1S/C17H21BrO/c1-19-16-3-2-14(18)7-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3
    2.1.3 InChI Key
    QQAMHHZQONQBFZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=C(C=C(C=C1)Br)C23CC4CC(C2)CC(C4)C3
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 104224-63-7

    2. 2-(1-adamantyl)-4-bromoanisole

    3. 1-(5-bromo-2-methoxy-phenyl)adamantane

    4. 2-(1-adamantane)-4-bromoanisole

    5. 2-(1-adamantyl)-4-bromo Anisole

    6. Tricyclo[3.3.1.13,7]decane, 1-(5-bromo-2-methoxyphenyl)-

    7. Mfcd03855308

    8. Schembl178217

    9. Schembl12635527

    10. 2-(1-adamantyl)-4bromo Anisole

    11. Dtxsid30391054

    12. 2-(1-adamantyl)-4-bromo-anisole

    13. Amy40347

    14. Bcp17031

    15. Zinc4653425

    16. Ac7880

    17. Stk664462

    18. Akos003351508

    19. Akos025310648

    20. 2-(1-adamantyl)-4-bromomethoxybenzene

    21. Ab16832

    22. Ac-7765

    23. Cs-w009894

    24. 1-(5-bromo-2-methoxyphenyl) Adamantane

    25. 1-(5-bromo-2-methoxyphenyl)-adamantane

    26. Ncgc00340352-01

    27. As-13412

    28. Ls-14590

    29. Sy051028

    30. 3-(1-adamantyl)-1-bromo-4-methoxybenzene

    31. 3-(1-adamantyl)-4-methoxy-1-bromobenzene

    32. Ft-0642563

    33. Ab01333004-02

    34. 224a637

    35. Q-101321

    36. 1-(5-bromo-2-methoxyphenyl)tricyclo[3.3.1.1~3,7~]decane

    2.3 Create Date
    2005-09-06
    3 Chemical and Physical Properties
    Molecular Weight 321.3 g/mol
    Molecular Formula C17H21BrO
    XLogP36
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count2
    Exact Mass320.07758 g/mol
    Monoisotopic Mass320.07758 g/mol
    Topological Polar Surface Area9.2 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity312
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1