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    CAS 866783-13-3

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 866783-13-3, Jf52qm9rub, (1s)-4,5-dimethoxy-1-[(methylamino)methyl]benzocyclobutane hcl, 1-[(7s)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-n-methylmethanamine;hydrochloride, (1s)-4,5-dimethoxy-1-((methylamino)methyl)benzocyclobutane hydrochloride, (s)-n-((4,5-dimethoxybenzocyclobutan-1-yl)methyl)-n-methylamine hydrochloride
    Molecular Formula
    C12H18ClNO2
    Molecular Weight
    243.73  g/mol
    InChI Key
    SWSAIQSQSDOONK-SBSPUUFOSA-N
    FDA UNII
    JF52QM9RUB
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylmethanamine;hydrochloride
    2.1.2 InChI
    InChI=1S/C12H17NO2.ClH/c1-13-7-9-4-8-5-11(14-2)12(15-3)6-10(8)9;/h5-6,9,13H,4,7H2,1-3H3;1H/t9-;/m1./s1
    2.1.3 InChI Key
    SWSAIQSQSDOONK-SBSPUUFOSA-N
    2.1.4 Canonical SMILES
    CNCC1CC2=CC(=C(C=C12)OC)OC.Cl
    2.1.5 Isomeric SMILES
    CNC[C@H]1CC2=CC(=C(C=C12)OC)OC.Cl
    2.2 Other Identifiers
    2.2.1 UNII
    JF52QM9RUB
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 866783-13-3

    2. Jf52qm9rub

    3. (1s)-4,5-dimethoxy-1-[(methylamino)methyl]benzocyclobutane Hcl

    4. 1-[(7s)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-n-methylmethanamine;hydrochloride

    5. (1s)-4,5-dimethoxy-1-((methylamino)methyl)benzocyclobutane Hydrochloride

    6. (s)-n-((4,5-dimethoxybenzocyclobutan-1-yl)methyl)-n-methylamine Hydrochloride

    7. (((7s)-3,4-dimethoxybicyclo(4.2.0)octa-1,3,5-trien-7-yl)methyl)(methyl)amine Hydrochloride

    8. Bicyclo(4.2.0)octa-1,3,5-triene-7-methanamine, 3,4-dimethoxy-n-methyl-, Hydrochloride, (7s)-

    9. (1s)-4,5-dimethoxy-1-((methylamino)methyl)benzocyclobutane Hcl

    10. Ivabradine Impurity 17

    11. Unii-jf52qm9rub

    12. Schembl385259

    13. Dtxsid20583027

    14. Amy40530

    15. Bcp10455

    16. Mfcd13194843

    17. Akos015907626

    18. Ac-5503

    19. As-72908

    20. Cs-0151042

    21. A20090

    22. D70918

    23. 783d133

    24. J-500399

    25. (1s)-4,5-dimethoxy-1- (methylaminomethyl)- Benzocyclobutane Hcl

    26. (1s)-4,5-dimethoxy-1-[(methylamino)methyl]benzocyclobutanehydrochloride

    27. (s)-n-[ Pound 4,5-dimethoxybenzocyclobut-1-yl Pound(c)methyl ]-n-methylamine Hydrochloride

    28. (s)-n-[(4,5-dimethoxybenzocyclobut-1-yl)methyl ]-n-methylamine Hydrochloride

    29. (s)-n-[(4,5-dimethoxybenzocyclobut-1-yl)methyl]-n-methylamine Hydrochloride

    30. {[(7s)-3,4-dimethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]methyl}(methyl)amine Hydrochloride

    31. 1-[(7s)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-n-methylmethanamine Hydrochloride

    32. 1-[(7s)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]-n-methylmethanamine--hydrogen Chloride (1/1)

    2.4 Create Date
    2007-06-19
    3 Chemical and Physical Properties
    Molecular Weight 243.73 g/mol
    Molecular Formula C12H18ClNO2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass243.1026065 g/mol
    Monoisotopic Mass243.1026065 g/mol
    Topological Polar Surface Area30.5 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity210
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2