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1 Drugs in Development

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Chemistry

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Also known as: O-desmethyl tramadol, (+)-o-desmethyltramadol, 80456-81-1, Desmetramadol, Mono-o-demethyltramadol, (+)-o-demethyltramadol

Molecular Formula

C₁₅H₂₃NO₂

Molecular Weight

249.35 g/mol

InChI Key

UWJUQVWARXYRCG-HIFRSBDPSA-N

FDA UNII

9W28LW2ET5

1 2D Structure

Desmetramadol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenol

2.1.2 InChI

InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3/t13-,15+/m1/s1

2.1.3 InChI Key

UWJUQVWARXYRCG-HIFRSBDPSA-N

2.1.4 Canonical SMILES

CN(C)CC1CCCCC1(C2=CC(=CC=C2)O)O

2.1.5 Isomeric SMILES

CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)O)O

2.2 Other Identifiers

2.2.1 UNII

9W28LW2ET5

2.3 Synonyms

2.3.1 MeSH Synonyms

1. O-demethyl Tramadol

2. O-demethyltramadol

3. O-demethyltramadol Hydrochloride

4. Tramadol M1 Metabolite

2.3.2 Depositor-Supplied Synonyms

1. O-desmethyl Tramadol

2. (+)-o-desmethyltramadol

3. 80456-81-1

4. Desmetramadol

5. Mono-o-demethyltramadol

6. (+)-o-demethyltramadol

7. Desmetramadol, Cis-(+)-

8. Chembl1400

9. Desmetramadol, R,r-(+)-

10. 2wa8f50c3f

11. 9w28lw2et5

12. 3-((1r,2r)-2-((dimethylamino)methyl)-1-hydroxycyclohexyl)phenol

13. Phenol, 3-(2-((dimethylamino)methyl)-1-hydroxycyclohexyl)-, Cis-(+/-)-

14. 144830-14-8

15. O-dsmt

16. Chembl201556

17. Phenol, 3-((1r,2r)-2-((dimethylamino)methyl)-1-hydroxycyclohexyl)-

18. 3-[(1r,2r)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenol

19. Phenol, 3-(2-((dimethylamino)methyl)-1-hydroxycyclohexyl)-, (1r-cis)-

20. Tramadol M1 Metabolite

21. Unii-2wa8f50c3f

22. 3-{(1r,2r)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl}phenol

23. Desmetramadol [inn]

24. Unii-9w28lw2et5

25. Desmetramadol [who-dd]

26. Schembl2517055

27. Chebi:165221

28. Dtxsid401044548

29. Dtxsid901313651

30. 80456-81-1 (free Base)

31. Zinc2509756

32. Bdbm50176258

33. Bdbm50176263

34. Akos030241093

35. Ncgc00165941-01

36. Q63395330

37. Tramadol Hydrochloride Impurity D [ep Impurity]

38. 3-[(1r,2r)-2-[(dimethylamino)methyl]-1-hydroxy-cyclohexyl]phenol

39. (rr,ss)-3-(2-((dimethylamino)methyl)-1-hydroxycyclohexyl)phenol

40. Rel-3-((1r,2r)-2-((dimethylamino)methyl)-1-hydroxycyclohexyl)phenol

41. Phenol, 3-((1r,2r)-2-((dimethylamino)methyl)-1-hydroxycyclohexyl)-, Rel-

42. Rac-3-((1r,2r)-2-((dimethylamino)methyl)-1-hydroxycyclohexyl)phenolc

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₃NO₂
Molecular Weight	249.35 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	249.172878976 g/mol
Monoisotopic Mass	249.172878976 g/mol
Topological Polar Surface Area	43.7 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	269
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Analgesics, Opioid

Compounds with activity like OPIATE ALKALOIDS, acting at OPIOID RECEPTORS. Properties include induction of ANALGESIA or NARCOSIS. (See all compounds classified as Analgesics, Opioid.)

Drugs in Development