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    CAS 50910-55-9

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 50910-55-9, 2-amino-3,5-dibromo-benzaldehyde, 3,5-dibromo-2-aminobenzaldehyde, 3,5-dibromoanthranilaldehyde, Benzaldehyde, 2-amino-3,5-dibromo-, Mfcd00671100
    Molecular Formula
    C7H5Br2NO
    Molecular Weight
    278.93  g/mol
    InChI Key
    RCPAZWISSAVDEA-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-amino-3,5-dibromobenzaldehyde
    2.1.2 InChI
    InChI=1S/C7H5Br2NO/c8-5-1-4(3-11)7(10)6(9)2-5/h1-3H,10H2
    2.1.3 InChI Key
    RCPAZWISSAVDEA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(C=C(C(=C1C=O)N)Br)Br
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 50910-55-9

    2. 2-amino-3,5-dibromo-benzaldehyde

    3. 3,5-dibromo-2-aminobenzaldehyde

    4. 3,5-dibromoanthranilaldehyde

    5. Benzaldehyde, 2-amino-3,5-dibromo-

    6. Mfcd00671100

    7. Bromhexine Impurity B

    8. Einecs 256-841-0

    9. Bromhexine Ep Impurity B

    10. Ec 256-841-0

    11. Schembl285148

    12. Zinc57067

    13. Dtxsid70198943

    14. Amy16465

    15. Bcp06911

    16. Stl450950

    17. Akos015854696

    18. 2-amino-3,5-dibromobenzaldehyde, 97%

    19. Ac-10733

    20. Ac-31356

    21. As-12042

    22. Bp-12420

    23. Sy038949

    24. Db-020382

    25. Cs-0030731

    26. D2625

    27. Ft-0611038

    28. F12175

    29. A828361

    30. W-105925

    31. Ambroxol Ep Impurity E; 2-amino-3,5-dibromobenzaldehyde

    2.3 Create Date
    2005-07-07
    3 Chemical and Physical Properties
    Molecular Weight 278.93 g/mol
    Molecular Formula C7H5Br2NO
    XLogP32.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass278.87174 g/mol
    Monoisotopic Mass276.87379 g/mol
    Topological Polar Surface Area43.1 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity153
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    2-Amino-3,5-dibromobenzaldehyde is a known human metabolite of ambroxol.

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560