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    CAS 129722-34-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 129722-34-5, 3,4-dihydro-7-(4-bromobutoxy)-2(1h)-quinolinone, 7-(4-bromobutoxy)-3,4-dihydro-2(1h)-quinolinone, 7-(4-bromo-butoxy)-3,4-dihydro-1h-quinolin-2-one, 7-(4-bromobutoxy)-3,4-dihydro-2-quinolinone, 7-(4-bromobutoxy)-3,4-dihydro-1h-quinolin-2-one
    Molecular Formula
    C13H16BrNO2
    Molecular Weight
    298.18  g/mol
    InChI Key
    URHLNHVYMNBPEO-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    7-(4-bromobutoxy)-3,4-dihydro-1H-quinolin-2-one
    2.1.2 InChI
    InChI=1S/C13H16BrNO2/c14-7-1-2-8-17-11-5-3-10-4-6-13(16)15-12(10)9-11/h3,5,9H,1-2,4,6-8H2,(H,15,16)
    2.1.3 InChI Key
    URHLNHVYMNBPEO-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CC(=O)NC2=C1C=CC(=C2)OCCCCBr
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 129722-34-5

    2. 3,4-dihydro-7-(4-bromobutoxy)-2(1h)-quinolinone

    3. 7-(4-bromobutoxy)-3,4-dihydro-2(1h)-quinolinone

    4. 7-(4-bromo-butoxy)-3,4-dihydro-1h-quinolin-2-one

    5. 7-(4-bromobutoxy)-3,4-dihydro-2-quinolinone

    6. 7-(4-bromobutoxy)-3,4-dihydro-1h-quinolin-2-one

    7. 2(1h)-quinolinone, 7-(4-bromobutoxy)-3,4-dihydro-

    8. (1h)-7-(4'-bromobutoxy)-3,4-dihydro-2-quinolinone

    9. 7-(4-bromobutoxy)-3,4-dihydroquinolinone

    10. 7-(4-bromobutoxy)-3,4-dihydroquinolin-2-one

    11. Mfcd06658540

    12. 7-(4-bromobutoxy)-2(1h)-3,4-dihydroquinolinone

    13. Aripiprazole Impurity

    14. Aripiprazole Intermediates

    15. Schembl8513

    16. 7-(4-bromobutoxy)-1,2,3,4-tetrahydro-2-oxoquinoline

    17. Dtxsid00441550

    18. Bcp08864

    19. Cs-d1542

    20. Bbl011057

    21. Stk802231

    22. Zinc15919788

    23. Akos005622563

    24. Ac-8060

    25. Sb32672

    26. 7-(4-bromobutoxy)-3,4-dihydroquinolin-

    27. 7-(4bromobutoxy)-3,4-dihydrocarbostyril

    28. Aripiprazole Bromobutoxyquinoline Impurity

    29. As-14609

    30. Sy023585

    31. 7-(4-bromobutoxy) 3,4-dihydrocarbostyril

    32. 7-(4-bromobutoxy)-3,4-dihydrocarbostyril

    33. Db-017885

    34. Am20090765

    35. B3333

    36. Ft-0643115

    37. 722b345

    38. A805968

    39. 7-(4-bromo-butoxy)-3,4-dihydro-1h-quinolin-2one

    40. A1-01685

    41. 7-(4-bromobutoxy)-1,2,3,4-tetrahydroquinolin-2-one

    42. 7-(4-bromobutoxy)-3,4-dihydroquinolin-2-one-[d8]

    43. 7-(4-bromobutoxy)-1,2,3,4-tetrahydroquinoline-2-one

    44. F2135-0630

    45. 7-(4-bromobutoxy)-3,4-dihydro-1h-quinolin-2-one;7-(4-bromobutoxy)-3,4-dihydroquinolin-2(1h)-one

    46. 7-(4-bromobutoxy)-3,4-dihydroquinolin-2-one; 3,4-dihydro-7-(4-bromobutoxy)-2(1h)-quinolinone; 7-(4-bromobutoxy)-3,4-dihydroquinolin-2(1h)-one

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 298.18 g/mol
    Molecular Formula C13H16BrNO2
    XLogP32.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count5
    Exact Mass297.03644 g/mol
    Monoisotopic Mass297.03644 g/mol
    Topological Polar Surface Area38.3 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity260
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1