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08IT6P8VHY

08IT6P8VHY

Synopsis, Chemistry

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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

08IT6P8VHY

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 Formula	C₁₇H₂₄ClNO₄
Molecular Weight	341.8 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	341.1393859 g/mol
Monoisotopic Mass	341.1393859 g/mol
Topological Polar Surface Area	89.6 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	369
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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.)