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    CAS 1003-67-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 4-picoline-n-oxide, 1003-67-4, 4-picoline n-oxide, 4-methylpyridine 1-oxide, Pyridine, 4-methyl-, 1-oxide, 4-picoline, 1-oxide
    Molecular Formula
    C6H7NO
    Molecular Weight
    109.13  g/mol
    InChI Key
    IWYYIZOHWPCALJ-UHFFFAOYSA-N
    FDA UNII
    QIY3009LEH
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-methyl-1-oxidopyridin-1-ium
    2.1.2 InChI
    InChI=1S/C6H7NO/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
    2.1.3 InChI Key
    IWYYIZOHWPCALJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC=[N+](C=C1)[O-]
    2.2 Other Identifiers
    2.2.1 UNII
    QIY3009LEH
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 4-picoline-n-oxide

    2. 1003-67-4

    3. 4-picoline N-oxide

    4. 4-methylpyridine 1-oxide

    5. Pyridine, 4-methyl-, 1-oxide

    6. 4-picoline, 1-oxide

    7. 4-picoline 1-oxide

    8. 4-methyl-1-oxidopyridin-1-ium

    9. 4-methylpyridin-1-ium-1-olate

    10. .gamma.-picoline N-oxide

    11. Mfcd00006210

    12. .gamma.-picoline 1-oxide

    13. Qiy3009leh

    14. Nsc-5086

    15. 4-methylpyridine-n-oxide

    16. Gamma-picoline N-oxide

    17. Gamma-picoline 1-oxide

    18. Nsc 5086

    19. Einecs 213-712-3

    20. Unii-qiy3009leh

    21. Ai3-60067

    22. Nsc5086

    23. 4-methylpyridine1-oxide

    24. 4-picoline Oxide

    25. 4-methyl-pyridine-1-oxide

    26. 4-methylpyridine Oxide

    27. Schembl158515

    28. .gamma.-picoline Oxide

    29. Dtxsid8061393

    30. 4-methylpyridine N-oxide, 98%

    31. Zinc391888

    32. Bbl027567

    33. Nsc141449

    34. Stl373487

    35. Akos015889843

    36. Nsc-141449

    37. As-12005

    38. Sy005866

    39. Db-000246

    40. Ft-0619418

    41. P0420

    42. H10689

    43. W-108966

    44. Q27287286

    45. F0001-0037

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 109.13 g/mol
    Molecular Formula C6H7NO
    XLogP30.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count0
    Exact Mass109.052763847 g/mol
    Monoisotopic Mass109.052763847 g/mol
    Topological Polar Surface Area25.5 Ų
    Heavy Atom Count8
    Formal Charge0
    Complexity66.9
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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