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Codeine EP Impurity J

CAT: 1299-RM-C150712-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C150712-01Size:10 mg
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CAS Number
3688-65-1
Synonyms
(3S,4R,4aR,7S,7aR,12bS) -7-hydroxy-9-methoxy-3-methyl-2,3,4,4a,7,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline 3-oxide and epimer at N+
Molecular Formula
C18H21NO4
Molecular Weight
315.37
Target Alternative Name
Codeine
Product Name Synonym
(3S,4R,4aR,7S,7aR,12bS) -7-hydroxy-9-methoxy-3-methyl-2,3,4,4a,7,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline 3-oxide and epimer at N+

Chemical Information

Codeine N-oxide

Codeine-N-Oxide is a DEA Schedule I controlled substance. Substances in the DEA Schedule I have no currently accepted medical use in the United States, a lack of accepted safety for use under medical supervision, and a high potential for abuse. It is a Opium derivatives substance.

CAS Number3688-65-1
PubChem CID10470963
IUPAC Name(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-3-oxido-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol
Molecular FormulaC18H21NO4
Molecular Weight315.4
XLogP0.6
Topological Polar Surface Area56.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity553
SMILES
C[N+]1(CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O)[O-]
InChI
InChI=1S/C18H21NO4/c1-19(21)8-7-18-11-4-5-13(20)17(18)23-16-14(22-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-,19?/m0/s1
InChIKey
BDLSDHWCOJPHIE-YMVRPXFZSA-N
Chemical Structure
2D Structure
2D structure of Codeine N-oxide
CAS: 3688-65-1
CID: 10470963
Formula: C18H21NO4
MW: 315.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight315.4
XLogP30.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass315.14705815
Monoisotopic Mass315.14705815
Topological Polar Surface Area56.8 Ų
Heavy Atom Count23
Formal Charge0
Complexity553
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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