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    Bifeprunox

    ACTIVE PHARMA INGREDIENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 350992-13-1, Bifeprunox mesilate, Du-127090, Du127090, Bifeprunox mesylate [usan], Bifeprunox (mesylate)
    Molecular Formula
    C25H27N3O5S
    Molecular Weight
    481.6  g/mol
    InChI Key
    ONWKHSGOYGLGPO-UHFFFAOYSA-N
    FDA UNII
    8F018D8L02
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methanesulfonic acid;7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
    2.1.2 InChI
    InChI=1S/C24H23N3O2.CH4O3S/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19;1-5(2,3)4/h1-11,16H,12-15,17H2,(H,25,28);1H3,(H,2,3,4)
    2.1.3 InChI Key
    ONWKHSGOYGLGPO-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CS(=O)(=O)O.C1CN(CCN1CC2=CC(=CC=C2)C3=CC=CC=C3)C4=CC=CC5=C4OC(=O)N5
    2.2 Other Identifiers
    2.2.1 UNII
    8F018D8L02
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Bifeprunox

    2. Bifeprunox Mesilate

    3. Du-127090

    4. Du127090

    2.3.2 Depositor-Supplied Synonyms

    1. 350992-13-1

    2. Bifeprunox Mesilate

    3. Du-127090

    4. Du127090

    5. Bifeprunox Mesylate [usan]

    6. Bifeprunox (mesylate)

    7. 350992-13-1 (mesylate)

    8. Bifeprunox Methanesulfonate

    9. 7-(4-(biphenyl-3-ylmethyl)piperazin-1-yl)benzoxazol-2(3h)-one Methanesulfonate

    10. 8f018d8l02

    11. Bifeprunox Mesylate (usan)

    12. 2(3h)-benzoxazolone, 7-(4-((1,1'-biphenyl)-3-ylmethyl)-1-piperazinyl)-, Monomethanesulfonate

    13. Du 127090

    14. Unii-8f018d8l02

    15. Methanesulfonic Acid;7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3h-1,3-benzoxazol-2-one

    16. Schembl1248663

    17. Chembl2107317

    18. Dtxsid00956533

    19. Bcp02133

    20. Bifeprunox Mesylate [who-dd]

    21. Akos030254375

    22. Bifeprunox Mesylate, >=98% (hplc)

    23. 7-[4-([1,1'-biphenyl]-3-ylmethyl)-1-piperazinyl]-2(3h)-benzoxazolone Monomethanesulfonate

    24. Bifeprunox Methanesulfonate [mi]

    25. Ft-0663112

    26. A14091

    27. D06567

    28. E98792

    29. A929992

    30. J-019873

    31. Q27270277

    32. 7-(4-(biphenyl-3-ylmethyl)piperazin-1-yl)benzoxazol-2(3h)-one Methanesulphonate

    33. 2(3h)-benzoxazolone, 7-(4-((1,1'-biphenyl)-3-ylmethyl)-1-piperazinyl)-, Monomethanesulphonate

    34. Methanesulfonic Acid--7-{4-[([1,1'-biphenyl]-3-yl)methyl]piperazin-1-yl}-1,3-benzoxazol-2-ol (1/1)

    2.4 Create Date
    2006-07-28
    3 Chemical and Physical Properties
    Molecular Weight 481.6 g/mol
    Molecular Formula C25H27N3O5S
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count4
    Exact Mass481.16714214 g/mol
    Monoisotopic Mass481.16714214 g/mol
    Topological Polar Surface Area108 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity649
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2