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    CAS 1532-72-5

    PharmaCompass
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    2D Structure
    Also known as: 1532-72-5, Isoquinoline 2-oxide, Isoquinoline, 2-oxide, Isoquinoline oxide, Isoquinoline-n-oxide, Isoquinolin-n-oxide
    Molecular Formula
    C9H7NO
    Molecular Weight
    145.16  g/mol
    InChI Key
    RZIAABRFQASVSW-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-oxidoisoquinolin-2-ium
    2.1.2 InChI
    InChI=1S/C9H7NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
    2.1.3 InChI Key
    RZIAABRFQASVSW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C2C=[N+](C=CC2=C1)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1532-72-5

    2. Isoquinoline 2-oxide

    3. Isoquinoline, 2-oxide

    4. Isoquinoline Oxide

    5. Isoquinoline-n-oxide

    6. Isoquinolin-n-oxide

    7. 2-oxidoisoquinolin-2-ium

    8. Isoquinolinen-oxide

    9. Mfcd00006903

    10. Isoquinolin-2-ium-2-olate

    11. Einecs 216-242-7

    12. Nsc 153684

    13. 2-oxido-isoquinolin-2-ium

    14. Isoquinoline N-oxide, 98%

    15. 2-oxidanidylisoquinolin-2-ium

    16. Schembl232638

    17. Amy604

    18. Chembl192697

    19. Dtxsid80165282

    20. Chebi:185907

    21. Zinc331728

    22. Act09349

    23. Nsc153684

    24. Akos015840872

    25. Nsc-153684

    26. As-17729

    27. Sy024667

    28. Db-043183

    29. Ft-0627507

    30. I0540

    31. A809410

    32. Ac-907/25014238

    33. J-650285

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 145.16 g/mol
    Molecular Formula C9H7NO
    XLogP30.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count0
    Exact Mass145.052763847 g/mol
    Monoisotopic Mass145.052763847 g/mol
    Topological Polar Surface Area25.5 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity138
    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

    Isoquinoline N-oxide is a known human metabolite of isoquinoline.

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

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