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    CAS 13423-73-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 13423-73-9, 3,5-diisopropyl-4-hydroxybenzoic acid, Propofol 4-carboxylic acid, 4-hydroxy-3,5-di(propan-2-yl)benzoic acid, 4-hydroxy-3,5-bis(1-methylethyl)benzoic acid, Benzoic acid, 4-hydroxy-3,5-bis(1-methylethyl)-
    Molecular Formula
    C13H18O3
    Molecular Weight
    222.28  g/mol
    InChI Key
    WYAZPCLFZZTVSP-UHFFFAOYSA-N
    FDA UNII
    79DU6CB34N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-hydroxy-3,5-di(propan-2-yl)benzoic acid
    2.1.2 InChI
    InChI=1S/C13H18O3/c1-7(2)10-5-9(13(15)16)6-11(8(3)4)12(10)14/h5-8,14H,1-4H3,(H,15,16)
    2.1.3 InChI Key
    WYAZPCLFZZTVSP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)C1=CC(=CC(=C1O)C(C)C)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    79DU6CB34N
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 13423-73-9

    2. 3,5-diisopropyl-4-hydroxybenzoic Acid

    3. Propofol 4-carboxylic Acid

    4. 4-hydroxy-3,5-di(propan-2-yl)benzoic Acid

    5. 4-hydroxy-3,5-bis(1-methylethyl)benzoic Acid

    6. Benzoic Acid, 4-hydroxy-3,5-bis(1-methylethyl)-

    7. 79du6cb34n

    8. Mfcd00490203

    9. Propofol Impurity N

    10. Brn 2582789

    11. Unii-79du6cb34n

    12. 4-hydroxy-3,5-bis(1-methylethyl)benzoic Acid; Benzoic Acid, 4-hydroxy-3,5-diisopropyl- (6ci,8ci); 4-hydroxy-3,5-bis(1-methylethyl)benzoic Acid; 4-hydroxy-3,5-diisopropylbenzoic Acid; Propofol Imp. N (ep); Propofol Impurity N

    13. Benzoic Acid, 3,5-diisopropyl-4-hydroxy-

    14. Propofol Ep Impurity N

    15. Schembl4319072

    16. Us9676786, Example 5

    17. Dtxsid30158604

    18. Wyazpclfzztvsp-uhfffaoysa-n

    19. Bdbm198936

    20. Bcp33998

    21. Stl164076

    22. 4-hydroxy-3,5-diisopropylbenzoicacid

    23. Akos005363655

    24. 4-hydroxy-3,5-diisopropyl Benzoic Acid

    25. As-75752

    26. Propofol Impurity N [ep Impurity]

    27. Sy083630

    28. Db-252064

    29. Cs-0154316

    30. F53733

    31. Q27266749

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 222.28 g/mol
    Molecular Formula C13H18O3
    XLogP33.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area57.5
    Heavy Atom Count16
    Formal Charge0
    Complexity230
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1