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    CAS 3731-38-2

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    2D Structure
    Also known as: Quinuclidin-3-one, 3731-38-2, 1-azabicyclo[2.2.2]octan-3-one, 3-quinuclidone, 3-oxoquinuclidine, Quinuclidone
    Molecular Formula
    C7H11NO
    Molecular Weight
    125.17  g/mol
    InChI Key
    ZKMZPXWMMSBLNO-UHFFFAOYSA-N
    FDA UNII
    P4VF4G5PTA
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-azabicyclo[2.2.2]octan-3-one
    2.1.2 InChI
    InChI=1S/C7H11NO/c9-7-5-8-3-1-6(7)2-4-8/h6H,1-5H2
    2.1.3 InChI Key
    ZKMZPXWMMSBLNO-UHFFFAOYSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    P4VF4G5PTA
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Quinuclidin-3-one

    2.3.2 Depositor-Supplied Synonyms

    1. Quinuclidin-3-one

    2. 3731-38-2

    3. 1-azabicyclo[2.2.2]octan-3-one

    4. 3-quinuclidone

    5. 3-oxoquinuclidine

    6. Quinuclidone

    7. Mkc-2

    8. P4vf4g5pta

    9. 1-azabicyclo(2.2.2)octan-3-one

    10. Nsc-168448

    11. Dtxsid0063151

    12. Refchem:95418

    13. Dtxcid9039313

    14. 223-087-9

    15. Mfcd06801385

    16. Nsc 168448

    17. 1-aza-bicyclo[2.2.2]octan-3-one

    18. Quinuclidone 3

    19. Quinuclidine-3-one

    20. Einecs 223-087-9

    21. Solifenacin Impurity 50

    22. Unii-p4vf4g5pta

    23. Ec 223-087-9

    24. (1s,4s)-quinuclidin-3-one

    25. Schembl161762

    26. Chembl377716

    27. Schembl1675577

    28. 1-azabicyclo[2.2.2]octan-8-one

    29. Cs-b0309

    30. Ac-713

    31. Nsc168448

    32. Sbb080572

    33. Stl069553

    34. Akos000119728

    35. Akos015949293

    36. Iq31367

    37. Sb36886

    38. S12072

    39. Ns00001279

    40. St45053338

    41. 731q382

    42. Solifenacin Related Compound 22;quinuclidin-3-one

    43. Inchi=1/c7h11no/c9-7-5-8-3-1-6(7)2-4-8/h6h,1-5h

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 125.17 g/mol
    Molecular Formula C7H11NO
    XLogP30.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count0
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area20.3
    Heavy Atom Count9
    Formal Charge0
    Complexity136
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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