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    CAS-115-37-7

    ACTIVE PHARMA INGREDIENTS

    DIGITAL CONTENT

    MARKET PLACE

    PharmaCompass
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    2D Structure
    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

    2D Structure

    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 Weight 311.4 g/mol
    Molecular Formula C19H21NO3
    XLogP32.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area30.9
    Heavy Atom Count23
    Formal Charge0
    Complexity585
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    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.)