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    CAS 2458-12-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 2458-12-0, 3-amino-p-toluic acid, Benzoic acid, 3-amino-4-methyl-, 3-amino-4-methylbenzoicacid, Mfcd00007742, 3-amino-4-methyl-benzoic acid
    Molecular Formula
    C8H9NO2
    Molecular Weight
    151.16  g/mol
    InChI Key
    XKFIFYROMAAUDL-UHFFFAOYSA-N
    FDA UNII
    BU165505VM
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-amino-4-methylbenzoic acid
    2.1.2 InChI
    InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11)
    2.1.3 InChI Key
    XKFIFYROMAAUDL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=C(C=C1)C(=O)O)N
    2.2 Other Identifiers
    2.2.1 UNII
    BU165505VM
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 2458-12-0

    2. 3-amino-p-toluic Acid

    3. Benzoic Acid, 3-amino-4-methyl-

    4. 3-amino-4-methylbenzoicacid

    5. Mfcd00007742

    6. 3-amino-4-methyl-benzoic Acid

    7. Nsc-597

    8. Bu165505vm

    9. Nsc-127033

    10. Nsc597

    11. Einecs 219-543-1

    12. Nilotinib Impurity C

    13. Schembl377075

    14. Unii-bu165505vm

    15. 3-amino 4-methyl Benzoic Acid

    16. 3-amino-4-methyl Benzoic Acid

    17. Dtxsid30179319

    18. Nsc 597

    19. Zinc164385

    20. Bcp24514

    21. Bbl009326

    22. Stk498489

    23. 3-amino-4-methylbenzoic Acid, 99%

    24. 2-toluidine-4-carboxylic Acid

    25. Akos000120237

    26. Ac-5774

    27. Cs-w010963

    28. Sb75724

    29. As-12553

    30. Sy001489

    31. A0920

    32. A5048

    33. Am20060571

    34. Ft-0614989

    35. Nilotinib Related Compound C [usp-rs]

    36. Q-200358

    37. Z57127001

    38. F2191-0175

    39. Nilotinib Hydrochloride Monohydrate Impurity C [ep Impurity]

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 151.16 g/mol
    Molecular Formula C8H9NO2
    XLogP30.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass151.063328530 g/mol
    Monoisotopic Mass151.063328530 g/mol
    Topological Polar Surface Area63.3 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity158
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1