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    sodium 2-[4-(2-methylpropyl)phenyl]propanoate

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    2D Structure
    Also known as: 31121-93-4, Ibuprofen sodium salt, Sodium ibuprofen, Sodium 2-(4-isobutylphenyl)propionate, Sodium 2-[4-(2-methylpropyl)phenyl]propanoate, Ibuprofen sodium anhydrous
    Molecular Formula
    C13H17NaO2
    Molecular Weight
    228.26  g/mol
    InChI Key
    PTTPUWGBPLLBKW-UHFFFAOYSA-M
    FDA UNII
    O0PJ4UZ01U
    Ibuprofen Sodium is the sodium salt form of ibuprofen, a propionic acid derivate and nonsteroidal anti-inflammatory drug (NSAID) with anti-inflammatory, analgesic, and antipyretic activities. Upon administration, ibuprofen inhibits the activity of cyclo-oxygenase I and II, resulting in a decreased formation of precursors of prostaglandins and thromboxanes. This leads to decreased prostaglandin synthesis, by prostaglandin synthase, the main physiologic effect of ibuprofen. Ibuprofen also causes a decrease in the formation of thromboxane A2 synthesis, by thromboxane synthase, thereby inhibiting platelet aggregation.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;2-[4-(2-methylpropyl)phenyl]propanoate
    2.1.2 InChI
    InChI=1S/C13H18O2.Na/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h4-7,9-10H,8H2,1-3H3,(H,14,15);/q;+1/p-1
    2.1.3 InChI Key
    PTTPUWGBPLLBKW-UHFFFAOYSA-M
    2.1.4 Canonical SMILES
    CC(C)CC1=CC=C(C=C1)C(C)C(=O)[O-].[Na+]
    2.2 Other Identifiers
    2.2.1 UNII
    O0PJ4UZ01U
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 31121-93-4

    2. Ibuprofen Sodium Salt

    3. Sodium Ibuprofen

    4. Sodium 2-(4-isobutylphenyl)propionate

    5. Sodium 2-[4-(2-methylpropyl)phenyl]propanoate

    6. Ibuprofen Sodium Anhydrous

    7. P-isobutylhydratropic Acid Sodium Salt

    8. Sodium 2-(4-isobutylphenyl)propanoate

    9. Ibuprofen (sodium)

    10. Sodium;2-[4-(2-methylpropyl)phenyl]propanoate

    11. O0pj4uz01u

    12. Ibuprofensodiumsalt

    13. Einecs 250-477-6

    14. Unii-o0pj4uz01u

    15. Esprenit (tn)

    16. Sodium Ibuprofen Salt

    17. Hydratropic Acid, P-isobutyl-, Sodium Salt

    18. Benzeneacetic Acid, Alpha-methyl-4-(2-methylpropyl)-, Sodium Salt

    19. Schembl139269

    20. Chembl1241153

    21. Dtxsid4040501

    22. Smsf0005424

    23. Hy-78131c

    24. Sodium2-(4-isobutylphenyl)propanoate

    25. Akos015994627

    26. Cb08098

    27. Hs-0087

    28. Sodium 2-(4'-isobutylphenyl)propionate

    29. 5264-06-2

    30. Bim-0005680.p001

    31. Cs-0031024

    32. 2-(p-isobutylphenyl)propionic Acid Sodium Salt

    33. D08059

    34. ((c)i)-ibuprofen-d3, Sodium Salt (

    35. A-methyl-d3)

    36. W-110791

    37. Q27285172

    38. Benzeneacetic Acid, .alpha.-methyl-4-(2-methylpropyl)-, Sodium Salt (1:1)

    39. Benzeneacetic Acid, .alpha.-methyl-4-(2-methylpropyl)-,sodium Salt

    2.4 Create Date
    2006-02-02
    3 Chemical and Physical Properties
    Molecular Weight 228.26 g/mol
    Molecular Formula C13H17NaO2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count4
    Exact Mass228.11262406 g/mol
    Monoisotopic Mass228.11262406 g/mol
    Topological Polar Surface Area40.1 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity208
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Pharmacology and Biochemistry
    4.1 FDA Pharmacological Classification
    4.1.1 Pharmacological Classes
    Cyclooxygenase Inhibitors [MoA]; Nonsteroidal Anti-inflammatory Drug [EPC]; Anti-Inflammatory Agents, Non-Steroidal [CS]