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CAS 115-37-7

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5 End Use APIs
38 Related Intermediates

Chemistry

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Also known as: Paramorphine, 115-37-7, Thebain, 3-o-methyl-oripavin, 4,5alpha-epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien, Einecs 204-084-1

Molecular Formula

C₁₉H₂₁NO₃

Molecular Weight

311.4 g/mol

InChI Key

FQXXSQDCDRQNQE-VMDGZTHMSA-N

FDA UNII

2P9MKG8GX7

A drug that is derived from opium, which contains from 0.3-1.5% thebaine depending on its origin. It produces strychnine-like convulsions rather than narcosis. It may be habit-forming and is a controlled substance (opiate) listed in the U.S. Code of Federal Regulations, Title 21 Part 1308.12 (1985). (From Merck Index, 11th ed)

1 2D Structure

CAS 115-37-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

2.1.2 InChI

InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1

2.1.3 InChI Key

FQXXSQDCDRQNQE-VMDGZTHMSA-N

2.1.4 Canonical SMILES

CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC

2.1.5 Isomeric SMILES

CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC

2.2 Other Identifiers

2.2.1 UNII

2P9MKG8GX7

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Paramorphine

2. 115-37-7

3. Thebain

4. 3-o-methyl-oripavin

5. 4,5alpha-epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien

6. Einecs 204-084-1

7. Unii-2p9mkg8gx7

8. 2p9mkg8gx7

9. (5r,9r,13s)-4,5-epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadien

10. Chebi:9519

11. Dea No. 9333

12. Dtxsid7046099

13. (4r,7ar,12bs)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinoline

14. Ncgc00160239-01

15. Thebaine [controlled Substance]

16. Dtxcid5026099

17. (5alpha)-6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan

18. 3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan

19. Morphinan, 6,7,8,14-tetradehydro-4,5-alpha-epoxy-3,6-dimethoxy-17-methyl-

20. Cas-115-37-7

21. Tebaine

22. Thenaine

23. Kodein

24. Thebaine, Powder

25. Ncgc00247709-01

26. Thebaine [mi]

27. D0o2ld

28. Thebaine [who-dd]

29. Schembl37580

30. Chembl403893

31. Ids-nt-002

32. Schembl19880976

33. Thebaine 0.1 Mg/ml In Methanol

34. Fqxxsqdcdrqnqe-vmdgzthmsa-n

35. Bdbm224032

36. Tox21_111751

37. Tox21_112863

38. Ls-92171

39. C06173

40. Codeine Monohydrate Impurity G [ep Impurity]

41. Q63392872

42. Oxycodone Hydrochloride Impurity F [ep Impurity]

43. Thebaine, European Pharmacopoeia (ep) Reference Standard

44. Codeine Hydrochloride Dihydrate Impurity G [ep Impurity]

45. Codeine Phosphate Hemihydrate Impurity G [ep Impurity]

46. Codeine Phosphate Sesquihydrate Impurity G [ep Impurity]

47. 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan

48. Hydrocodone Hydrogen Tartrate 2.5-hydrate Impurity I [ep Impurity]

49. (5-alpha)-6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan

50. (5.alpha.)-6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan

51. Morphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-, (5alpha)-

52. Morphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-,(5.alpha.)-

53. D4r

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₁NO₃
Molecular Weight	311.4 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	30.9
Heavy Atom Count	23
Formal Charge	0
Complexity	585
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
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

Convulsants

Substances that act in the brain stem or spinal cord to produce tonic or clonic convulsions, often by removing normal inhibitory tone. They were formerly used to stimulate respiration or as antidotes to barbiturate overdose. They are now most commonly used as experimental tools. (See all compounds classified as Convulsants.)

Narcotics

Agents that induce NARCOSIS. Narcotics include agents that cause somnolence or induced sleep (STUPOR); natural or synthetic derivatives of OPIUM or MORPHINE or any substance that has such effects. They are potent inducers of ANALGESIA and OPIOID-RELATED DISORDERS. (See all compounds classified as Narcotics.)

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