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    CAS-40188-45-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 40188-45-2, Ac-hophe-oh, N-(3-acetyl-4-hydroxyphenyl)butanamide, N-(3-acetyl-4-hydroxyphenyl)butyramide, 3'-acetyl-4'-hydroxybutyranilide, Butanamide, n-(3-acetyl-4-hydroxyphenyl)-
    Molecular Formula
    C12H15NO3
    Molecular Weight
    221.25  g/mol
    InChI Key
    FGWZEOPEZISTTR-UHFFFAOYSA-N
    FDA UNII
    14QJB65R4V
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-(3-acetyl-4-hydroxyphenyl)butanamide
    2.1.2 InChI
    InChI=1S/C12H15NO3/c1-3-4-12(16)13-9-5-6-11(15)10(7-9)8(2)14/h5-7,15H,3-4H2,1-2H3,(H,13,16)
    2.1.3 InChI Key
    FGWZEOPEZISTTR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCC(=O)NC1=CC(=C(C=C1)O)C(=O)C
    2.2 Other Identifiers
    2.2.1 UNII
    14QJB65R4V
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 40188-45-2

    2. Ac-hophe-oh

    3. N-(3-acetyl-4-hydroxyphenyl)butanamide

    4. N-(3-acetyl-4-hydroxyphenyl)butyramide

    5. 3'-acetyl-4'-hydroxybutyranilide

    6. Butanamide, N-(3-acetyl-4-hydroxyphenyl)-

    7. 14qjb65r4v

    8. Dtxsid7057737

    9. Acebutolol Impurity C

    10. Unii-14qjb65r4v

    11. Einecs 254-831-0

    12. 5'-butyramido-2'-hydroxyacetophenone

    13. Ec 254-831-0

    14. 2-acetyl-4-butyramidephenol

    15. Schembl7569662

    16. Chembl3184751

    17. Dtxcid8031526

    18. Fgwzeopezisttr-uhfffaoysa-n

    19. Amy37078

    20. Tox21_113821

    21. Mfcd00798556

    22. Akos000121374

    23. N-(3-acetyl-4-hydroxy-phenyl)butanamide

    24. Ncgc00253700-01

    25. Ac-15462

    26. As-56336

    27. Pd065550

    28. N-(3-acetyl-4-hydroxyphenyl)-bu-tanamide

    29. Cas-40188-45-2

    30. Cs-0204647

    31. Ft-0639620

    32. En300-16642

    33. E79185

    34. N-(3-acetyl-4-hydroxyphenyl)butanamide, 97%

    35. A824966

    36. Sr-01000058746

    37. Sr-01000058746-1

    38. W-106380

    39. Q27251646

    40. Z56347249

    41. Acebutolol Hydrochloride Impurity C [ep Impurity]

    42. Acebutolol Impurity C, European Pharmacopoeia (ep) Reference Standard

    2.4 Create Date
    2005-07-08
    3 Chemical and Physical Properties
    Molecular Weight 221.25 g/mol
    Molecular Formula C12H15NO3
    XLogP32.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area66.4
    Heavy Atom Count16
    Formal Charge0
    Complexity265
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1