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    CAS-40187-51-7

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 5-acetyl-2-hydroxybenzamide, 40187-51-7, Benzamide, 5-acetyl-2-hydroxy-, 5-acetyl-2-hydroxy-benzamide, Mfcd00049222, 5-acetyl salicylamide
    Molecular Formula
    C9H9NO3
    Molecular Weight
    179.17  g/mol
    InChI Key
    LWAQTCWTCCNHJR-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-acetyl-2-hydroxybenzamide
    2.1.2 InChI
    InChI=1S/C9H9NO3/c1-5(11)6-2-3-8(12)7(4-6)9(10)13/h2-4,12H,1H3,(H2,10,13)
    2.1.3 InChI Key
    LWAQTCWTCCNHJR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)C1=CC(=C(C=C1)O)C(=O)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 5-acetyl-2-hydroxybenzamide

    2. 40187-51-7

    3. Benzamide, 5-acetyl-2-hydroxy-

    4. 5-acetyl-2-hydroxy-benzamide

    5. Mfcd00049222

    6. 5-acetyl Salicylamide

    7. Brn 3258263

    8. Einecs 254-830-5

    9. 5-acetylsalicylamide, 98%

    10. Dsstox_cid_31525

    11. Dsstox_rid_97410

    12. Dsstox_gsid_57736

    13. 4-10-00-03635 (beilstein Handbook Reference)

    14. Schembl322274

    15. Chembl3186004

    16. Dtxsid2057736

    17. Zinc154551

    18. Amy13502

    19. Tox21_113835

    20. Bbl011499

    21. Stl146611

    22. Akos005721143

    23. Ncgc00253716-01

    24. Ds-10628

    25. Sy048818

    26. Cas-40187-51-7

    27. Db-049546

    28. A1156

    29. Cs-0068949

    30. Ft-0619937

    31. F13775

    32. A824965

    33. Sr-01000944780

    34. Sr-01000944780-1

    35. W-106381

    36. Brd-k97742629-001-01-5

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 179.17 g/mol
    Molecular Formula C9H9NO3
    XLogP31.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass179.058243149 g/mol
    Monoisotopic Mass179.058243149 g/mol
    Topological Polar Surface Area80.4 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity227
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1