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    Thebaine

    ACTIVE PHARMA INGREDIENTS

    DIGITAL CONTENT

    MARKET PLACE

    PharmaCompass
    $ API Ref.Price (USD/KG) : 2,874Xls

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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, 2p9mkg8gx7
    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. 2p9mkg8gx7

    7. (5r,9r,13s)-4,5-epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadien

    8. Chebi:9519

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

    10. Ncgc00160239-01

    11. Dsstox_cid_26099

    12. Dsstox_rid_81337

    13. Dsstox_gsid_46099

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

    15. 3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan

    16. Cas-115-37-7

    17. Einecs 204-084-1

    18. Unii-2p9mkg8gx7

    19. Tebaine

    20. Thenaine

    21. Kodein

    22. Dea No. 9333

    23. Thebaine, Powder

    24. Ncgc00247709-01

    25. Thebaine [mi]

    26. Thebaine [who-dd]

    27. Schembl37580

    28. Chembl403893

    29. Ids-nt-002

    30. Dtxsid7046099

    31. Schembl19880976

    32. Thebaine 0.1 Mg/ml In Methanol

    33. Bdbm224032

    34. Tox21_111751

    35. Tox21_112863

    36. Zinc53199482

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

    38. C06173

    39. Codeine Monohydrate Impurity G [ep Impurity]

    40. Q63392872

    41. Oxycodone Hydrochloride Impurity F [ep Impurity]

    42. Thebaine, European Pharmacopoeia (ep) Reference Standard

    43. Codeine Hydrochloride Dihydrate Impurity G [ep Impurity]

    44. Codeine Phosphate Hemihydrate Impurity G [ep Impurity]

    45. Codeine Phosphate Sesquihydrate Impurity G [ep Impurity]

    46. 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan

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

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

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

    50. Thebaine Solution, 1.0 Mg/ml In Methanol, Ampule Of 1 Ml, Certified Reference Material

    51. 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 Mass311.15214353 g/mol
    Monoisotopic Mass311.15214353 g/mol
    Topological Polar Surface Area30.9 Ų
    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

    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.)

    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.)