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    Chemistry

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    Also known as: Ambroxol acefyllinate, Ambromucil, Broncomnes, Surfolase, 96989-76-3, Ambroxol theophyllinacetate
    Molecular Formula
    C22H28Br2N6O5
    Molecular Weight
    616.3  g/mol
    InChI Key
    IPUHJDQWESJTGD-UHFFFAOYSA-N
    FDA UNII
    0HM1E174TN
    Acebrophylline
    1 2D Structure

    Acebrophylline

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
    2.1.2 InChI
    InChI=1S/C13H18Br2N2O.C9H10N4O4/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h5-6,10-11,17-18H,1-4,7,16H2;4H,3H2,1-2H3,(H,14,15)
    2.1.3 InChI Key
    IPUHJDQWESJTGD-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)N)O
    2.2 Other Identifiers
    2.2.1 UNII
    0HM1E174TN
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Ambroxol-theophylline-7-acetate

    2.3.2 Depositor-Supplied Synonyms

    1. Ambroxol Acefyllinate

    2. Ambromucil

    3. Broncomnes

    4. Surfolase

    5. 96989-76-3

    6. Ambroxol Theophyllinacetate

    7. 179118-73-1

    8. Ambroxol-theophylline-7-acetate

    9. Ambroxol Theophyllinate

    10. 0hm1e174tn

    11. 4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic Acid

    12. Cyclohexanol, 4-(((2-amino-3,5-dibromophenyl)methyl)amino)-, Trans-, Mono(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7h-purine-7-acetate) (salt)

    13. Unii-0hm1e174tn

    14. Schembl1650322

    15. Chembl4297663

    16. Dtxsid60914235

    17. Glxc-26022

    18. Bcp28655

    19. Ambroxol Acefyllinate [mart.]

    20. Akos015899892

    21. Ambroxol Acefyllinate [who-dd]

    22. Db13141

    23. Ambroxol Theophyllinate [who-dd]

    24. Ambromucil Pound>>ambroxol-theophylline-7-acetate

    25. Q19607226

    26. (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)acetic Acid--4-{[(2-amino-3,5-dibromophenyl)methyl]amino}cyclohexan-1-ol (1/1)

    27. 7h-purine-7-acetic Acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, Compd. With Trans-4-(((2-amino-3,5-dibromophenyl)methyl)amino)cyclohexanol (1:1)

    2.4 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 616.3 g/mol
    Molecular Formula C22H28Br2N6O5
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count5
    Exact Mass616.04674 g/mol
    Monoisotopic Mass614.04879 g/mol
    Topological Polar Surface Area154 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity645
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

    API Reference Price

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    07-Apr-2021
    22-Aug-2024
    KGS
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