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    CAS 144689-94-1

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 144689-94-1, Diethyl 2-propylimidazole-4,5-dicarboxylate, 2-propyl-1h-imidazole-4,5-dicarboxylic acid diethyl ester, 1h-imidazole-4,5-dicarboxylic acid, 2-propyl-, diethyl ester, 2-propyl-1h- imidazole-4,5-dicarboxy acid diethyl ester, 2-propylimidazoledicarboxylic acid diethyl ester
    Molecular Formula
    C12H18N2O4
    Molecular Weight
    254.28  g/mol
    InChI Key
    ZQPMIDPIXSMOAD-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    diethyl 2-propyl-1H-imidazole-4,5-dicarboxylate
    2.1.2 InChI
    InChI=1S/C12H18N2O4/c1-4-7-8-13-9(11(15)17-5-2)10(14-8)12(16)18-6-3/h4-7H2,1-3H3,(H,13,14)
    2.1.3 InChI Key
    ZQPMIDPIXSMOAD-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCC1=NC(=C(N1)C(=O)OCC)C(=O)OCC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 144689-94-1

    2. Diethyl 2-propylimidazole-4,5-dicarboxylate

    3. 2-propyl-1h-imidazole-4,5-dicarboxylic Acid Diethyl Ester

    4. 1h-imidazole-4,5-dicarboxylic Acid, 2-propyl-, Diethyl Ester

    5. 2-propyl-1h- Imidazole-4,5-dicarboxy Acid Diethyl Ester

    6. 2-propylimidazoledicarboxylic Acid Diethyl Ester

    7. Mfcd08062365

    8. Diethyl-2-propylimidazole-4,5-dicarboxylate

    9. Schembl1275935

    10. Dtxsid30437764

    11. Albb-024381

    12. Stk665514

    13. Zinc12411415

    14. Akos003406873

    15. Ac-3502

    16. Cs-w003461

    17. Ks-5265

    18. Sy012593

    19. Db-042743

    20. D3765

    21. Ft-0602355

    22. 689i941

    23. J-007998

    24. J-520004

    25. 1h-imidazole-4,5-dicarboxylicacid,2-proply,diethylester

    26. 1h-imidazole-4,5-dicarboxylic Acid,2-propyl,diethyl Ester

    27. 1h-imidazole-4,5-dicarboxylic Acid, 2-propyl-, 4,5-diethyl Ester

    28. 2-propyl-1h-imidazole-4, 5-dicarboxylic Acid Diethyl Ester

    29. Carbonic Acid Compound With Diethyl Carbonate And 2-propyl-1h-imidazole (1:1:1)

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 254.28 g/mol
    Molecular Formula C12H18N2O4
    XLogP32.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count8
    Exact Mass254.12665706 g/mol
    Monoisotopic Mass254.12665706 g/mol
    Topological Polar Surface Area81.3 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity296
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1