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beta-Codeine Hydrobromide

CAT: 0572-TRC-C634070-200MGSize: 200 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C634070-200MGSize:200 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
4892-48-2
Synonyms
beta-Codeine Hydrobromide; Morphinan-6-ol, 8,14-didehydro-4,5-epoxy-3-methoxy-17-methyl-, hydrobromide, (5α,6α)- (9CI)Morphinan-6α-ol, 8,14-didehydro-4,5α-epoxy-3-methoxy-17-methyl-, hydrobromide (8CI); Neopine, hydrobromide (6CI,7CI); NSC 34905; β-Codeine hydrobromide
Hazard Statement
Harmful if swallowed.
Smiles
Br.COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@@H](O)CC=C35
Molecular Formula
C18 H21 N O3 . Br H
Molecular Weight
380.276
InChI
InChI=1S/C18H21NO3.BrH/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3;1H/t12-,13+,17+,18+;/m1./s1
Additionnal Information
IUPAC name: (4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol;hydrobromide
Shipping Conditions
Room Temperature

Chemical Information

Neopine hydrobromide
CAS Number4892-48-2
PubChem CID21117636
IUPAC Name(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrobromide
Molecular FormulaC18H22BrNO3
Molecular Weight380.3
Topological Polar Surface Area41.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity520
SMILES
CN1CC[C@]23[C@@H]4[C@H](CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)O.Br
InChI
InChI=1S/C18H21NO3.BrH/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3;1H/t12-,13+,17+,18+;/m1./s1
InChIKey
ALTORFKYYONRLC-VVHLMOBZSA-N
Chemical Structure
2D Structure
2D structure of Neopine hydrobromide
CAS: 4892-48-2
CID: 21117636
Formula: C18H22BrNO3
MW: 380.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight380.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass379.07831
Monoisotopic Mass379.07831
Topological Polar Surface Area41.9 Ų
Heavy Atom Count23
Formal Charge0
Complexity520
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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