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    CAS 42831-50-5

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    CAS 42831-50-5
    Also known as: 42831-50-5, 5-methyl-4-isoxazolecarboxylic acid, 5-methyl-1,2-oxazole-4-carboxylic acid, 4-isoxazolecarboxylic acid, 5-methyl-, Leflunomide impurity d, Mfcd00955655
    Molecular Formula
    C5H5NO3
    Molecular Weight
    127.10  g/mol
    InChI Key
    VQBXUKGMJCPBMF-UHFFFAOYSA-N
    FDA UNII
    BL2Q213Q2M
    1 2D Structure

    CAS 42831-50-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-methyl-1,2-oxazole-4-carboxylic acid
    2.1.2 InChI
    InChI=1S/C5H5NO3/c1-3-4(5(7)8)2-6-9-3/h2H,1H3,(H,7,8)
    2.1.3 InChI Key
    VQBXUKGMJCPBMF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=NO1)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    BL2Q213Q2M
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 42831-50-5

    2. 5-methyl-4-isoxazolecarboxylic Acid

    3. 5-methyl-1,2-oxazole-4-carboxylic Acid

    4. 4-isoxazolecarboxylic Acid, 5-methyl-

    5. Leflunomide Impurity D

    6. Mfcd00955655

    7. Bl2q213q2m

    8. Unii-bl2q213q2m

    9. Leflunomide Impurity D [ep]

    10. 5-methylisoxazole-4-carboxylic

    11. 5-methylisoxazole-4-carboxylicacid

    12. 5-methyl-4-isoxasolecarboxylic Acid

    13. Ec 700-400-1

    14. Schembl439222

    15. Chembl1213609

    16. Vqbxukgmjcpbmf-uhfffaoysa-

    17. Dtxsid20195503

    18. Albb-005390

    19. Bcp30701

    20. Leflunomide Impurity, 5-methylisoxazole-carboxylic Acid- [usp]

    21. Str05924

    22. Zinc1318759

    23. 4-isoxazolecarboxylic Acid,5-methyl

    24. Stk503383

    25. 5-methyl-isoxazole-4-carboxylic Acid

    26. 5-methylisoxazol-4-yl Carboxylic Acid

    27. Akos001435060

    28. Ac-8361

    29. Cs-w011150

    30. Ps-3713

    31. Bp-10056

    32. Sy003327

    33. 5-methyl-1,2-oxazole -4-carboxylic Acid

    34. 5-methylisoxazole-4-carboxylic Acid, 97%

    35. Am20100131

    36. Bb 0237695

    37. Ft-0620664

    38. Leflunomide Impurity D [ep Impurity]

    39. M1740

    40. En300-26675

    41. 831m505

    42. A826023

    43. Q-100476

    44. Q27274737

    45. F2191-0120

    46. Z271099562

    47. 5-methylisoxazole-4-carboxylate;5-methylisoxazole-4-carboxylic Acid

    48. 5-methyl-4-isoxazolecarboxylic Acid;5-methylisoxazole-4-carboxylic Acid

    49. Leflunomide Impurity, 5-methylisoxazole-carboxylic Acid- [usp Impurity]

    2.4 Create Date
    2005-07-11
    3 Chemical and Physical Properties
    Molecular Weight 127.10 g/mol
    Molecular Formula C5H5NO3
    XLogP30.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass127.026943022 g/mol
    Monoisotopic Mass127.026943022 g/mol
    Topological Polar Surface Area63.3 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity125
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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