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    CAS 99-31-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 99-31-0, 5-aminobenzene-1,3-dicarboxylic acid, 1,3-benzenedicarboxylic acid, 5-amino-, Isophthalic acid, 5-amino-, Mfcd00002522, 5-amino-1,3-benzenedicarboxylic acid
    Molecular Formula
    C8H7NO4
    Molecular Weight
    181.15  g/mol
    InChI Key
    KBZFDRWPMZESDI-UHFFFAOYSA-N
    FDA UNII
    5R25Y7Y34D
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-aminobenzene-1,3-dicarboxylic acid
    2.1.2 InChI
    InChI=1S/C8H7NO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
    2.1.3 InChI Key
    KBZFDRWPMZESDI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(C=C(C=C1C(=O)O)N)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    5R25Y7Y34D
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 99-31-0

    2. 5-aminobenzene-1,3-dicarboxylic Acid

    3. 1,3-benzenedicarboxylic Acid, 5-amino-

    4. Isophthalic Acid, 5-amino-

    5. Mfcd00002522

    6. 5-amino-1,3-benzenedicarboxylic Acid

    7. 5r25y7y34d

    8. Nsc-60141

    9. 5-aminobenzene-1,3-dicarboxylate

    10. 5-amino-1,3-isophthalic Acid

    11. 5-aminoisophthalicacid

    12. Nsc60141

    13. Einecs 202-748-5

    14. Nsc 60141

    15. 5-aminoisophtalic Acid

    16. 3,5-dicarboxy-aniline

    17. 5 -aminoisophthalic Acid

    18. 5-amino-isophthalic Acid

    19. Oprea1_005424

    20. Schembl223304

    21. Unii-5r25y7y34d

    22. 5-aminoisophthalic Acid, 94%

    23. Dtxsid7059193

    24. Hms1775f17

    25. Amy21963

    26. Str06298

    27. Zinc2504354

    28. Bbl013234

    29. Stk429341

    30. Akos000119465

    31. Ac-8408

    32. Cs-w017170

    33. Ac-12230

    34. Bp-13444

    35. Sy005360

    36. A1290

    37. Ft-0620018

    38. D70676

    39. W-100042

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 181.15 g/mol
    Molecular Formula C8H7NO4
    XLogP30.3
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass181.03750770 g/mol
    Monoisotopic Mass181.03750770 g/mol
    Topological Polar Surface Area101 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity206
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1