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    CAS 253870-02-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 253870-02-9, 5-formyl-2,4-dimethylpyrrole-3-carboxylic acid, 1h-pyrrole-3-carboxylic acid, 5-formyl-2,4-dimethyl-, 2,4-dimethyl-5-formylpyrrole-3-carboxylic acid, 3,5-dimethyl-2-formylpyrrole-4-carboxylic acid, Mfcd06202342
    Molecular Formula
    C8H9NO3
    Molecular Weight
    167.16  g/mol
    InChI Key
    YCIHQDVIAISDPS-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
    2.1.2 InChI
    InChI=1S/C8H9NO3/c1-4-6(3-10)9-5(2)7(4)8(11)12/h3,9H,1-2H3,(H,11,12)
    2.1.3 InChI Key
    YCIHQDVIAISDPS-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(NC(=C1C(=O)O)C)C=O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 253870-02-9

    2. 5-formyl-2,4-dimethylpyrrole-3-carboxylic Acid

    3. 1h-pyrrole-3-carboxylic Acid, 5-formyl-2,4-dimethyl-

    4. 2,4-dimethyl-5-formylpyrrole-3-carboxylic Acid

    5. 3,5-dimethyl-2-formylpyrrole-4-carboxylic Acid

    6. Mfcd06202342

    7. 3,5-dimethyl-2-formyl-1h-pyrrole-4-carboxylic Acid

    8. 3,5-dimethyl-2-formylindole-4-carboxylic Acid

    9. 5-formyl-2,4-dimethyl-1h-pyrrole-3-carboxylicacid

    10. L-(+)-tartaricacid

    11. Schembl394139

    12. 5-formyl-2,4-dimethyl-1h-pyrrole-3- Carboxylic Acid

    13. Dtxsid10454191

    14. Act01686

    15. Bcp00875

    16. Zinc3880861

    17. Akos005145723

    18. Ac-1744

    19. Cs-w003265

    20. Pb23434

    21. Sy017130

    22. Db-008265

    23. A5126

    24. Am20090638

    25. F0939

    26. Ft-0602120

    27. 5-formyl-2,4-dimethyl-1h-pyrrole-3-carboxylic

    28. 5-formyl-2,4-dimethyl-3-pyrrolecarboxylic Acid

    29. 3y-0054

    30. 5-formyl-2,4-dimethyl-1h-pyrrole-3-formic Acid

    31. 870f029

    32. Q-101343

    33. 2,4-dimethyl-5-formyl-1h-pyrrole-3-carboxylic Acid 97%

    34. 5-formyl-2,4-dimethyl-1h-pyrrole-3-carboxylic Acid, Aldrichcpr

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 167.16 g/mol
    Molecular Formula C8H9NO3
    XLogP30.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass167.058243149 g/mol
    Monoisotopic Mass167.058243149 g/mol
    Topological Polar Surface Area70.2 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity205
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1