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    CAS 100-26-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 100-26-5, Pyridine-2,5-dicarboxylic acid, Isocinchomeronic acid, Pyridinedicarboxylic acid-(2,5), Chembl88972, 4k1kgr926x
    Molecular Formula
    C7H5NO4
    Molecular Weight
    167.12  g/mol
    InChI Key
    LVPMIMZXDYBCDF-UHFFFAOYSA-N
    FDA UNII
    4K1KGR926X
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    pyridine-2,5-dicarboxylic acid
    2.1.2 InChI
    InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)
    2.1.3 InChI Key
    LVPMIMZXDYBCDF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=NC=C1C(=O)O)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    4K1KGR926X
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2,5-pdc

    2. 2,5-pyridinedicarboxylate

    3. Pyridine-2,5-dicarboxylic Acid

    4. Pyridine-2,5-dicarboxylic Acid, Disodium Salt

    5. Pyridine-2,5-dicarboxylic Acid, Sodium Salt

    2.3.2 Depositor-Supplied Synonyms

    1. 100-26-5

    2. Pyridine-2,5-dicarboxylic Acid

    3. Isocinchomeronic Acid

    4. Pyridinedicarboxylic Acid-(2,5)

    5. Chembl88972

    6. 4k1kgr926x

    7. Chebi:46865

    8. Nsc-177

    9. Mfcd00006297

    10. Pyridine 2,5-dicarboxylate

    11. Unii-4k1kgr926x

    12. Nsc 177

    13. Einecs 202-834-2

    14. 2,5-dicarboxy-pyridine

    15. Ai3-19238

    16. 6-carboxy-nicotinic Acid

    17. Pyridine Carboxylate, 6b

    18. Schembl70231

    19. Nsc177

    20. Zinc5284

    21. Pyridine 2,5-dicarboxylic Acid

    22. Dtxsid3059210

    23. Bdbm26114

    24. Pyridine-2,5- Dicarboxylic Acid

    25. Isocinchomeronic Acid [mi]

    26. Act07453

    27. 2,5-pyridinedicarboxylic Acid-[d3]

    28. Bbl011510

    29. Stl146625

    30. 2,5-pyridinedicarboxylic Acid, 98%

    31. Pyridine-2,5-dicarboxylicacid

    32. Akos000119637

    33. Cs-w013239

    34. Fg-0457

    35. Pyridinedicarboxylic Acid [inci]

    36. Ncgc00336418-01

    37. Sy007555

    38. 2,5-pyridinedicarboxylic Acid-[13c7,d3]

    39. Db-002412

    40. Am20050593

    41. Ft-0610502

    42. Ft-0674189

    43. Ft-0674190

    44. Ft-0674191

    45. P0552

    46. Ab00376873-03

    47. W-204355

    48. Q27120714

    49. F0001-0013

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 167.12 g/mol
    Molecular Formula C7H5NO4
    XLogP30.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass167.02185764 g/mol
    Monoisotopic Mass167.02185764 g/mol
    Topological Polar Surface Area87.5 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity204
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1