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    Cetraxate

    ACTIVE PHARMA INGREDIENTS

    INTERMEDIATES

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 27724-96-5, Cetraxate, hydrochloride, Cetraxate hcl, Neuer, Dv-1006, Cetraxate (hydrochloride)
    Molecular Formula
    C17H24ClNO4
    Molecular Weight
    341.8  g/mol
    InChI Key
    USROQQUKEBHOFF-UHFFFAOYSA-N
    FDA UNII
    08IT6P8VHY
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[4-[4-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid;hydrochloride
    2.1.2 InChI
    InChI=1S/C17H23NO4.ClH/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20;/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20);1H
    2.1.3 InChI Key
    USROQQUKEBHOFF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O.Cl
    2.2 Other Identifiers
    2.2.1 UNII
    08IT6P8VHY
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4-(2-carboxyethyl)phenyl-trans-4-aminomethylcyclohexane Carboxylate Hydrochloride

    2. Cetraxate

    3. Cetraxate Hydrochloride, (trans)-isomer

    4. Dv 1006

    2.3.2 Depositor-Supplied Synonyms

    1. 27724-96-5

    2. Cetraxate, Hydrochloride

    3. Cetraxate Hcl

    4. Neuer

    5. Dv-1006

    6. Cetraxate (hydrochloride)

    7. Dv1006

    8. Dv 1006

    9. 08it6p8vhy

    10. 4'-(2-carboxyethyl)phenyl-trans-4-aminomethylcyclohexane Carboxylate Hydrochloride

    11. Benzenepropanoic Acid, 4-(((4-(aminomethyl)cyclohexyl)carbonyl)oxy)-, Hydrochloride, Trans-

    12. P-hydroxyhydrocinnamic Acid Trans-4-(aminomethyl)cyclohexanecarboxylate, Hydrochloride

    13. 27724-96-5 (hcl)

    14. Dsstox_cid_26459

    15. Dsstox_rid_81633

    16. Dsstox_gsid_46459

    17. Mls001401399

    18. Cetraxato Clorhidrato

    19. Cas-27724-96-5

    20. Cetraxato Clorhidrato [spanish]

    21. Ncgc00164584-01

    22. Cetraxate Hydrochloride [usan:jan]

    23. Smr000469197

    24. Unii-08it6p8vhy

    25. Cetraxatehydrochloride

    26. Neuer (tn)

    27. 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic Acid;hydrochloride

    28. Schembl144285

    29. Schembl144286

    30. Chembl502896

    31. Cetraxate Hydrochloridedv 1006

    32. Dtxsid3046459

    33. Phenyl)propanoic Acid Hydrochloride

    34. Cetraxate Hydrochloride [mi]

    35. Tox21_112210

    36. Cetraxate Hydrochloride [jan]

    37. Mfcd01722166

    38. Cetraxate Hydrochloride [usan]

    39. Akos025311449

    40. Akos030239788

    41. Cetraxate Hydrochloride (jp17/usan)

    42. Tox21_112210_1

    43. Ccg-100854

    44. Cetraxate Hydrochloride [mart.]

    45. Nc00104

    46. Cetraxate Hydrochloride [who-dd]

    47. Hydrocinnamic Acid, P-hydroxy-, 4-(aminomethyl)cyclohexanecarboxylate Hydrochloride, Trans-

    48. Ncgc00164584-03

    49. As-58253

    50. Db-047265

    51. Hy-122762

    52. C3454

    53. Cs-0088850

    54. Ft-0602999

    55. D02266

    56. T70707

    57. A819170

    58. J-016867

    59. Q27236401

    60. 3-(4-((1r,4r)-4-(aminomethyl)cyclohexanecarbonyloxy)

    61. 3-(4-((1r,4r)-4-(aminomethyl)cyclohexanecarbonyloxy)phenyl)propanoic Acid

    62. 3-[4-[[4-(aminomethyl)cyclohexyl]-oxomethoxy]phenyl]propanoic Acid Hydrochloride

    63. 3-[4-[[trans-4-(aminomethyl)cyclohexyl]carbonyloxy]phenyl]propanoic Acid Hydrochloride

    64. 3-{4-[4-(aminomethyl)cyclohexanecarbonyloxy]phenyl}propanoic Acid Hydrochloride

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 341.8 g/mol
    Molecular Formula C17H24ClNO4
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count7
    Exact Mass341.1393859 g/mol
    Monoisotopic Mass341.1393859 g/mol
    Topological Polar Surface Area89.6 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity369
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Anti-Ulcer Agents

    Various agents with different action mechanisms used to treat or ameliorate PEPTIC ULCER or irritation of the gastrointestinal tract. This has included ANTIBIOTICS to treat HELICOBACTER INFECTIONS; HISTAMINE H2 ANTAGONISTS to reduce GASTRIC ACID secretion; and ANTACIDS for symptomatic relief. (See all compounds classified as Anti-Ulcer Agents.)