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    CAS 152628-03-0

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 152628-03-0, 4-methyl-2-n-propyl-1h-benzimidazole-6-carboxylic acid, 4-methyl-2-propyl-6-benzimidazolecarboxylic acid, 4-methyl-2-propyl-1h-benzimidazole-6-carboxylic acid, 7-methyl-2-propyl-3h-benzimidazole-5-carboxylic acid, 1h-benzimidazole-5-carboxylic acid, 7-methyl-2-propyl-
    Molecular Formula
    C12H14N2O2
    Molecular Weight
    218.25  g/mol
    InChI Key
    XWAJTVCEILFDGU-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    7-methyl-2-propyl-3H-benzimidazole-5-carboxylic acid
    2.1.2 InChI
    InChI=1S/C12H14N2O2/c1-3-4-10-13-9-6-8(12(15)16)5-7(2)11(9)14-10/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)
    2.1.3 InChI Key
    XWAJTVCEILFDGU-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCC1=NC2=C(N1)C=C(C=C2C)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 152628-03-0

    2. 4-methyl-2-n-propyl-1h-benzimidazole-6-carboxylic Acid

    3. 4-methyl-2-propyl-6-benzimidazolecarboxylic Acid

    4. 4-methyl-2-propyl-1h-benzimidazole-6-carboxylic Acid

    5. 7-methyl-2-propyl-3h-benzimidazole-5-carboxylic Acid

    6. 1h-benzimidazole-5-carboxylic Acid, 7-methyl-2-propyl-

    7. 4-methyl-2-propyl-1h-benzimidazole-6-carboxyboxylic Acid

    8. 1h-benzimidazole-4-methyl-2-propyl-6-carboxylic Acid

    9. 6-carboxy-4-methyl-2-propylbenzimidazole

    10. Mfcd06656215

    11. 2-n-propyl-4-methyl-6-carboxy-benzimidazole

    12. Schembl158112

    13. 7-methyl-2-propyl-1h-benzimidazole-5-carboxylic Acid

    14. 7-methyl-2-propyl-3h-benzoimidazole-5-carboxylic Acid

    15. Dtxsid80437532

    16. Act02016

    17. Bcp12223

    18. 2-n-propyl-4-methyl-6-(1-methyl Benzimidazol-2-yl)-benzimidazole

    19. Zinc21298136

    20. Akos015842423

    21. Akos028109266

    22. Ac-6372

    23. Am90297

    24. Cs-w013161

    25. As-12499

    26. Sy017258

    27. Db-002575

    28. Ft-0643497

    29. 628m030

    30. Ar-011/43491691

    31. 2-n-propyl-4-methyl-6-carboxylate-1h-benzimidazole

    32. J-008938

    33. 2-n-propyl-4-methyl-6-(hydroxycarbonyl)benzimidazole

    34. 7-methyl-2-propyl-1h-benzimidazole-5-carboxylic Acid;

    35. 2-n-propyl-4-methyl-benzimidazole-6-carboxylic Acid

    36. 4-methyl-2-propyl-1h-1,3-benzodiazole-6-carboxylic Acid

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 218.25 g/mol
    Molecular Formula C12H14N2O2
    XLogP32.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass218.105527694 g/mol
    Monoisotopic Mass218.105527694 g/mol
    Topological Polar Surface Area66 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity270
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1