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    CAS 55453-87-7

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    CAS 55453-87-7
    Also known as: 55453-87-7, 2-(11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid, 6,11-dihydro-11-oxo-dibenz[b,e]oxepin-2-acetic acid, Artil, Hp 549, 2-(11-oxo-6h-benzo[c][1]benzoxepin-2-yl)acetic acid
    Molecular Formula
    C16H12O4
    Molecular Weight
    268.26  g/mol
    InChI Key
    QFGMXJOBTNZHEL-UHFFFAOYSA-N
    FDA UNII
    2KH283Q0Z5
    1 2D Structure

    CAS 55453-87-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
    2.1.2 InChI
    InChI=1S/C16H12O4/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-7H,8-9H2,(H,17,18)
    2.1.3 InChI Key
    QFGMXJOBTNZHEL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1C2=CC=CC=C2C(=O)C3=C(O1)C=CC(=C3)CC(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    2KH283Q0Z5
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Hp 549

    2.3.2 Depositor-Supplied Synonyms

    1. 55453-87-7

    2. 2-(11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic Acid

    3. 6,11-dihydro-11-oxo-dibenz[b,e]oxepin-2-acetic Acid

    4. Artil

    5. Hp 549

    6. 2-(11-oxo-6h-benzo[c][1]benzoxepin-2-yl)acetic Acid

    7. P 720549

    8. 6,11-dihydro-11-oxodibenz[b,e]oxepin-2-acetic Acid

    9. Dibenz[b,e]oxepin-2-acetic Acid, 6,11-dihydro-11-oxo-

    10. (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic Acid

    11. Hp-549

    12. Nsc-300907

    13. 6,11-dihydro-11-oxodibenz(b,e)oxepin-2-acetic Acid

    14. Olopatadine Related Compound C

    15. 2kh283q0z5

    16. Nsc300907

    17. Dibenz(b,e)oxepin-2-acetic Acid, 6,11-dihydro-11-oxo-

    18. P-720549

    19. Isoxepacum

    20. 2-(11-oxo-6,11-dihydrodibenzo-[b,e]oxepin-2-yl)acetic Acid

    21. Isoxepacum [inn-latin]

    22. (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic Acid (isoxepac)

    23. Nd4-b2

    24. Nsc 300907

    25. Brn 1320243

    26. Isoxepac [usan:inn:ban]

    27. Unii-2kh283q0z5

    28. Artil (tn)

    29. Isoxepac [usan]

    30. Isoxepac (usan/inn)

    31. Isoxepac [inn]

    32. Isoxepac [mi]

    33. 6,e]oxepin-2-acetic Acid

    34. Dsstox_cid_31561

    35. Dsstox_rid_97446

    36. Dsstox_gsid_57772

    37. Schembl24970

    38. 5-18-08-00457 (beilstein Handbook Reference)

    39. Chembl33211

    40. 11-oxo-6,11-dihydrodibenz[b,e]oxepin-2-acetic Acid

    41. Zinc1595

    42. Dtxsid8057772

    43. Chebi:135102

    44. Bcp12544

    45. Olopatadine Usp Related Compound C

    46. Tox21_113815

    47. Dibenz[b, 6,11-dihydro-11-oxo-

    48. Mfcd00242952

    49. S5044

    50. Akos015895231

    51. Ab05479

    52. Ac-4725

    53. Ccg-267128

    54. Hy-w050088

    55. Ncgc00253693-01

    56. Ts-03511

    57. Cas-55453-87-7

    58. Db-002606

    59. Hp-720549

    60. Cs-0031651

    61. D4242

    62. Ft-0630680

    63. P-549

    64. D04638

    65. Olopatadine Related Compound C [usp-rs]

    66. 453d877

    67. A830652

    68. 6h-11-oxodibenzo[b,e]oxepin-2-acetic Acid

    69. Q-100635

    70. 6,11-hydro-11-oxo-dibenz[b,e]oxepin-2-acetic Acid

    71. Olopatadine Related Compound C [usp Impurity]

    72. Q27254870

    73. 6,11-dihydro-11-oxodibenz[b,e]oxepin-2-yl Acetic Acid

    74. 2-(11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)aceticacid

    75. (11-oxo-6,11-dihydro-dibenzo[b,e]oxepin-2-yl)-acetic Acid

    76. 6,11-dihydro-11-oxodibenzo[b,e]oxepin-2-acetic Acid

    77. 2-{2-oxo-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl}acetic Acid

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 268.26 g/mol
    Molecular Formula C16H12O4
    XLogP32.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass268.07355886 g/mol
    Monoisotopic Mass268.07355886 g/mol
    Topological Polar Surface Area63.6 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity392
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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