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    CAS-102268-15-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 102268-15-5, 5-ethylquinolinic acid, 2,3-pyridinedicarboxylic acid, 5-ethyl-, 5-ethyl-2,3-pyridinedicarboxylic acid, Uc57wu0x05, Cl 271,191
    Molecular Formula
    C9H9NO4
    Molecular Weight
    195.17  g/mol
    InChI Key
    MTAVBTGOXNGCJR-UHFFFAOYSA-N
    FDA UNII
    UC57WU0X05
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-ethylpyridine-2,3-dicarboxylic acid
    2.1.2 InChI
    InChI=1S/C9H9NO4/c1-2-5-3-6(8(11)12)7(9(13)14)10-4-5/h3-4H,2H2,1H3,(H,11,12)(H,13,14)
    2.1.3 InChI Key
    MTAVBTGOXNGCJR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCC1=CC(=C(N=C1)C(=O)O)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    UC57WU0X05
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 102268-15-5

    2. 5-ethylquinolinic Acid

    3. 2,3-pyridinedicarboxylic Acid, 5-ethyl-

    4. 5-ethyl-2,3-pyridinedicarboxylic Acid

    5. Uc57wu0x05

    6. Cl 271,191

    7. C-80185

    8. Imazethapyr Impurity 9

    9. Dsstox_cid_9072

    10. Dsstox_rid_78667

    11. Unii-uc57wu0x05

    12. Dsstox_gsid_29072

    13. Schembl351540

    14. Chembl3185109

    15. Dtxsid8029072

    16. Act05499

    17. Bcp12471

    18. Zinc2545270

    19. Tox21_300682

    20. Mfcd00071733

    21. Akos006230429

    22. Ac-7655

    23. Am81292

    24. Sb52284

    25. Ncgc00248138-01

    26. Ncgc00254590-01

    27. As-14918

    28. Db-016093

    29. A1801

    30. Cas-102268-15-5

    31. Cs-0127995

    32. E0887

    33. Ft-0620382

    34. Ethylpyridine-2,3-dicarboxylic Acid, 5-

    35. 5-ethyl-2,3-pyridinedicarboxylic Acid, Aldrichcpr

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 195.17 g/mol
    Molecular Formula C9H9NO4
    XLogP31
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass195.05315777 g/mol
    Monoisotopic Mass195.05315777 g/mol
    Topological Polar Surface Area87.5 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity241
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1