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    CAS 6946-22-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 6946-22-1, 1,2-benzenedicarboxylic acid, 3-amino-, hydrochloride, 3-aminophthalic acid;hydrochloride, 3-aminophthalic acid hcl, 3-aminophthalic acid, hcl, Phthalic acid, hydrochloride
    Molecular Formula
    C8H8ClNO4
    Molecular Weight
    217.60  g/mol
    InChI Key
    ZBZAVEORKXFUQB-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-aminophthalic acid;hydrochloride
    2.1.2 InChI
    InChI=1S/C8H7NO4.ClH/c9-5-3-1-2-4(7(10)11)6(5)8(12)13;/h1-3H,9H2,(H,10,11)(H,12,13);1H
    2.1.3 InChI Key
    ZBZAVEORKXFUQB-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C(=C1)N)C(=O)O)C(=O)O.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 6946-22-1

    2. 1,2-benzenedicarboxylic Acid, 3-amino-, Hydrochloride

    3. 3-aminophthalic Acid;hydrochloride

    4. 3-aminophthalic Acid Hcl

    5. 3-aminophthalic Acid, Hcl

    6. Phthalic Acid, Hydrochloride

    7. 1, 3-amino-, Hydrochloride

    8. 3-aminobenzene-1,2-dicarboxylic Acid Hydrochloride

    9. Einecs 230-106-4

    10. Nsc 56716

    11. Nsc 127008

    12. Phthalic Acid, 3-amino-, Hydrochloride

    13. Ghl.pd_mitscher_leg0.1315

    14. 3-aminophthalicacidhydrochloride

    15. Schembl2285638

    16. Dtxsid3064514

    17. Amy4086

    18. Zbzaveorkxfuqb-uhfffaoysa-n

    19. 1,2-benzenedicarboxylic Acid, 3-amino-, Hydrochloride (1:1)

    20. 3-amino Phthalic Acid Hydrochloride

    21. Bcp13262

    22. Nsc56716

    23. Mfcd00017644

    24. Nsc-56716

    25. Nsc127008

    26. Akos005217022

    27. Nsc-127008

    28. Ac-30415

    29. Ds-15972

    30. Cs-0040845

    31. Ft-0615057

    32. 3-aminophthalic Acid Hydrochloride, Aldrichcpr

    33. En300-7392923

    34. A836506

    2.3 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 217.60 g/mol
    Molecular Formula C8H8ClNO4
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area101
    Heavy Atom Count14
    Formal Charge0
    Complexity228
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2