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    CAS 46022-05-3

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 46022-05-3, 2305-32-0, (1r,2r)-cyclohexane-1,2-dicarboxylic acid, (1r,2r)-(-)-1,2-cyclohexanedicarboxylic acid, Trans-cyclohexane-1,2-dicarboxylic acid, (1r,2r)-1,2-cyclohexanedicarboxylic acid
    Molecular Formula
    C8H12O4
    Molecular Weight
    172.18  g/mol
    InChI Key
    QSAWQNUELGIYBC-PHDIDXHHSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,2R)-cyclohexane-1,2-dicarboxylic acid
    2.1.2 InChI
    InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1
    2.1.3 InChI Key
    QSAWQNUELGIYBC-PHDIDXHHSA-N
    2.1.4 Canonical SMILES
    C1CCC(C(C1)C(=O)O)C(=O)O
    2.1.5 Isomeric SMILES
    C1CC[C@H]([C@@H](C1)C(=O)O)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 46022-05-3

    2. 2305-32-0

    3. (1r,2r)-cyclohexane-1,2-dicarboxylic Acid

    4. (1r,2r)-(-)-1,2-cyclohexanedicarboxylic Acid

    5. Trans-cyclohexane-1,2-dicarboxylic Acid

    6. (1r,2r)-1,2-cyclohexanedicarboxylic Acid

    7. 1,2-cyclohexanedicarboxylic Acid, (1r,2r)-rel-

    8. 1,2-cyclohexanedicarboxylic Acid, (1r,2r)-

    9. (r,r)-1,2-cyclohexanedicarboxylic Acid

    10. 1,2-cyclohexanedicarboxylic Acid, Trans-

    11. Mfcd00062973

    12. (1r.2r)-cyclohexane-1,2-dicarboxylicacid

    13. Trans-hexahydrophthalic Acid

    14. Schembl150817

    15. Niosh/gu9065000

    16. Dtxsid801239842

    17. Zinc122702

    18. Akos015833075

    19. Akos015889458

    20. 1beta,2alpha-cyclohexanedicarboxylic Acid

    21. Ac-25528

    22. Ac-25530

    23. As-19265

    24. Cyclohexane-1,2-dicarboxylic Acid, Trans-

    25. (1r,2r)-cyclohexane-1,2-dicarboxylicacid

    26. 1,2-cyclohexanedicarboxylicacid,(1r,2r)-

    27. A4881

    28. Am20070472

    29. C1953

    30. Cs-0031455

    31. Gu90650000

    32. F16347

    33. A826963

    34. J-500382

    35. Rel-(+)-(1r,2r)-1,2-cyclohexanedicarboxylic Acid

    36. Q63399067

    37. 864acdda-2b0c-4f9f-8689-d90d02270db8

    38. (1r,2r)-cyclohexane-1,2-dicarboxylic Acid;trans-cyclohexane-1,2-dicarboxylic Acid

    39. 845713-34-0

    2.3 Create Date
    2005-07-08
    3 Chemical and Physical Properties
    Molecular Weight 172.18 g/mol
    Molecular Formula C8H12O4
    XLogP30.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass172.07355886 g/mol
    Monoisotopic Mass172.07355886 g/mol
    Topological Polar Surface Area74.6 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity177
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1