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    CAS 2840-04-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 2840-04-2, 5-amino-2-methyl-benzoic acid, Benzoic acid, 5-amino-2-methyl-, 5-amino-o-toluic acid, 2-methyl-5-aminobenzoic acid, 5-amino-2-methyl benzoic acid
    Molecular Formula
    C8H9NO2
    Molecular Weight
    151.16  g/mol
    InChI Key
    FSXVZWAWYKMFMX-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

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

    1. 2840-04-2

    2. 5-amino-2-methyl-benzoic Acid

    3. Benzoic Acid, 5-amino-2-methyl-

    4. 5-amino-o-toluic Acid

    5. 2-methyl-5-aminobenzoic Acid

    6. 5-amino-2-methyl Benzoic Acid

    7. 5-amino-2-methylbenzoicacid

    8. Mfcd06208351

    9. 3-amino-6-methylbenzoic Acid

    10. 2-methyl-5-amino Benzoic Acid

    11. Schembl2323573

    12. 5-azanyl-2-methyl-benzoic Acid

    13. Dtxsid10438815

    14. Act11920

    15. Bcp24537

    16. Zinc8737771

    17. Ac-056

    18. 5-amino-2-methylbenzoic Acid, 97%

    19. Akos009334299

    20. Cs-w003272

    21. Ds-0415

    22. Sb36370

    23. Sy031003

    24. Ts-01990

    25. Am20060596

    26. Ft-0647657

    27. 840a042

    28. A819436

    29. J-017058

    30. J-516701

    31. Z1696844459

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 151.16 g/mol
    Molecular Formula C8H9NO2
    XLogP31.1
    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