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    Technical details about CAS 119904-90-4, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 119904-90-4

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 119904-90-4, (s)-quinuclidin-3-amine dihydrochloride, (s)-(-)-3-aminoquinuclidine dihydrochloride, (3s)-1-azabicyclo[2.2.2]octan-3-amine dihydrochloride, (s)-3-aminoquinuclidine dihcl, (3s)-aminoquinuclidine dihydrochloride
    Molecular Formula
    C7H16Cl2N2
    Molecular Weight
    199.12  g/mol
    InChI Key
    STZHBULOYDCZET-XCUBXKJBSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S)-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
    2.1.2 InChI
    InChI=1S/C7H14N2.2ClH/c8-7-5-9-3-1-6(7)2-4-9;;/h6-7H,1-5,8H2;2*1H/t7-;;/m1../s1
    2.1.3 InChI Key
    STZHBULOYDCZET-XCUBXKJBSA-N
    2.1.4 Canonical SMILES
    C1CN2CCC1C(C2)N.Cl.Cl
    2.1.5 Isomeric SMILES
    C1CN2CCC1[C@@H](C2)N.Cl.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 119904-90-4

    2. (s)-quinuclidin-3-amine Dihydrochloride

    3. (s)-(-)-3-aminoquinuclidine Dihydrochloride

    4. (3s)-1-azabicyclo[2.2.2]octan-3-amine Dihydrochloride

    5. (s)-3-aminoquinuclidine Dihcl

    6. (3s)-aminoquinuclidine Dihydrochloride

    7. (3s)-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride

    8. (s)-1-aza-bicyclo[2.2.2]oct-3-ylamine Dihydrochloride

    9. (3s)-3-aminoquinuclidine Dihydrochloride

    10. 1-azabicyclo[2.2.2]octan-3-amine, Dihydrochloride, (3s)-

    11. (s)-3-aminoquinuclidine Hydrochloride

    12. (s)-(-)-3-aminoquinuclidine 2hcl

    13. Mfcd00191752

    14. (s)-3-aminoquinuclidine 2hcl

    15. (3s)-quinuclidin-3-amine Dihydrochloride

    16. Schembl222751

    17. Amy4418

    18. Dtxsid60500339

    19. Act02255

    20. Bcp04328

    21. Cs-m1833

    22. 3(s)-aminoquinuclidine Dihydrochloride

    23. Akos015897102

    24. Akos016842379

    25. (s)-quinuclidin-3-aminedihydrochloride

    26. Ac-1559

    27. Gs-3133

    28. 3-(s)-aminoquinuclidine Dihydrochloride

    29. Ds-12235

    30. S-(-)-3-aminoquinuclidine Dihydrochloride

    31. Db-005556

    32. 904a904

    33. A804391

    34. (s)-(-)-3-aminoquinuclidine Dihydrochloride, 98%

    35. Q-100095

    36. (3s)-1-azabicyclo[2.2.2]octan-3-amine Hydrochloride

    37. (s)-1-azabicyclo[2.2.2]oct-3-ylamine Dihydrochloride

    38. (s)-n-1-azabicyclo[2.2.2]oct-3-ylamine Dihydrochloride

    39. (s)-3-amino-1-azabicyclo[2.2.2]octane Dihydrochloride Salt

    40. (3s)-1-azabicyclo[2.2.2]octan-3-amine--hydrogen Chloride (1/2)

    41. 1-azabicyclo[2.2.2]octan-3-amine, Hydrochloride (1:2), (3s)-

    42. (3s)-1-azabicyclo[2.2.2]octan-3-amine Dihydrochloride ((3s)-3-aminoquinuclidine Dihydrochloride)

    43. 2-quinuclidin-3-yl-3a,4,5,6-tetrahydro-3h-benzo[de]isoquinolin-1-one Hydrochloride;(s)-quinuclidin-3-amine Dihydrochloride

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 199.12 g/mol
    Molecular Formula C7H16Cl2N2
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count0
    Exact Mass198.0690539 g/mol
    Monoisotopic Mass198.0690539 g/mol
    Topological Polar Surface Area29.3 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity106
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3