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    CAS 161798-01-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 161798-01-2, Febuxostat impurity 1, Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl thiazole-5-carboxylate, Ethyl2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate, Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate, 5-thiazolecarboxylic acid, 2-(3-formyl-4-hydroxyphenyl)-4-methyl-, ethyl ester
    Molecular Formula
    C14H13NO4S
    Molecular Weight
    291.32  g/mol
    InChI Key
    NJRGQNNSIAFIJC-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
    2.1.2 InChI
    InChI=1S/C14H13NO4S/c1-3-19-14(18)12-8(2)15-13(20-12)9-4-5-11(17)10(6-9)7-16/h4-7,17H,3H2,1-2H3
    2.1.3 InChI Key
    NJRGQNNSIAFIJC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C1=C(N=C(S1)C2=CC(=C(C=C2)O)C=O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 161798-01-2

    2. Febuxostat Impurity 1

    3. Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl Thiazole-5-carboxylate

    4. Ethyl2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate

    5. Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

    6. 5-thiazolecarboxylic Acid, 2-(3-formyl-4-hydroxyphenyl)-4-methyl-, Ethyl Ester

    7. Mfcd13194810

    8. 2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylic Acid Ethyl Ester

    9. Ec 692-179-2

    10. Schembl454793

    11. Dtxsid901138017

    12. Act06263

    13. Bcp23103

    14. Zinc39351849

    15. Akos015897623

    16. Ac-5909

    17. Cs-w022643

    18. Ds-1887

    19. 5-thiazolecarboxylicacid, 2-(3-formyl-4-hydroxyphenyl)-4-methyl-, Ethyl Ester

    20. Sy110916

    21. Db-002199

    22. Am20090757

    23. E1394

    24. Ft-0657500

    25. 798e012

    26. Q-103512

    27. Ethyl-2-(3-formyl-4-hydroxyphenyl)-4-methyl-5-thiazole Carboxylate

    28. Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl Thiazole-5- Carboxylate

    29. 2-(3-formyl-4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylic Acid Ethyl Ester

    30. 5-thiazolecarboxylic Acid,2-(3-formyl-4-hydroxyphenyl)-4-methyl-,ethyl Ester

    2.3 Create Date
    2019-01-15
    3 Chemical and Physical Properties
    Molecular Weight 291.32 g/mol
    Molecular Formula C14H13NO4S
    XLogP33.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass291.05652907 g/mol
    Monoisotopic Mass291.05652907 g/mol
    Topological Polar Surface Area105 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity365
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1