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    Dembrexine

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Dembroxol, 83200-09-3, Sputolosin, 2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol, Trans-4-((3,5-dibromosalicyl)amino)cyclohexanol, Dembrexine (inn)
    Molecular Formula
    C13H17Br2NO2
    Molecular Weight
    379.09  g/mol
    InChI Key
    GEDPQKGMHLHFOZ-UHFFFAOYSA-N
    FDA UNII
    4F61F502T5
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol
    2.1.2 InChI
    InChI=1S/C13H17Br2NO2/c14-9-5-8(13(18)12(15)6-9)7-16-10-1-3-11(17)4-2-10/h5-6,10-11,16-18H,1-4,7H2
    2.1.3 InChI Key
    GEDPQKGMHLHFOZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    4F61F502T5
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4'-(2-hydroxy-3,5-dibromobenzylamino)cyclohexanol

    2. 4'-hdbc

    3. 4-((3,5-dibromo-2-hydroxybenzyl)amino)cyclohexanol

    4. Dembrexine Hydrochloride, (trans)-isomer

    5. Sputolosin

    2.3.2 Depositor-Supplied Synonyms

    1. Dembroxol

    2. 83200-09-3

    3. Sputolosin

    4. 2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol

    5. Trans-4-((3,5-dibromosalicyl)amino)cyclohexanol

    6. Dembrexine (inn)

    7. 4f61f502t5

    8. Dembrexine [inn]

    9. 2,4-dibromo-6-{[(4-hydroxycyclohexyl)amino]methyl}phenol

    10. Dembrexina

    11. Dembrexinum

    12. Dembroxolum

    13. Dembrexinum [latin]

    14. Dembrexina [spanish]

    15. Dembrexine [inn:ban]

    16. Dembrexin

    17. Unii-4f61f502t5

    18. Sputolosin (tn)

    19. Dembrexine [mart.]

    20. Schembl1815355

    21. Schembl9247816

    22. 4,6-dibrom-2(trans-4-hydroxycyclohexylaminomethyl)phenol

    23. Chembl2106163

    24. Dtxsid10868698

    25. Trans-4'-(2-hydroxy-3,5-dibromo-benzylamino)cyclohexanol

    26. 4,6-dibromo-alpha-(trans-4-hydroxycyclohexylamino)-o-cresol

    27. Dtxsid301016398

    28. Zinc261506599

    29. Ncgc00538143-01

    30. D07786

    31. Q27259509

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 379.09 g/mol
    Molecular Formula C13H17Br2NO2
    XLogP33
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass378.96055 g/mol
    Monoisotopic Mass376.96260 g/mol
    Topological Polar Surface Area52.5 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity259
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1