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Codeine EP Impurity A

CAT: 1596-AR-C05447-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAS Number
2859-16-7
Synonyms
(5α,6α) -7,8-Didehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan; Codeine Methyl Ether; Methylcodeine; 6-Methoxycodeine
Molecular Formula
C19H23NO3
API Name
Codeine

Chemical Information

Codeine methyl ether

impurity found in semi-synthetic codeine base; structure given in first source; RN given refers to parent cpd 5alpha,6alpha-isomer; RN for cpd without isomeric designation not avail 4/91

CAS Number2859-16-7
PubChem CID5492619
IUPAC Name(4R,4aR,7S,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
Molecular FormulaC19H23NO3
Molecular Weight313.4
XLogP1.7
Topological Polar Surface Area30.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity523
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)OC
InChI
InChI=1S/C19H23NO3/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/h4-7,12-13,15,18H,8-10H2,1-3H3/t12-,13+,15-,18-,19-/m0/s1
InChIKey
HGPQAWTZLJXCTC-SSTWWWIQSA-N
Chemical Structure
2D Structure
2D structure of Codeine methyl ether
CAS: 2859-16-7
CID: 5492619
Formula: C19H23NO3
MW: 313.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight313.4
XLogP31.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass313.16779360
Monoisotopic Mass313.16779360
Topological Polar Surface Area30.9 Ų
Heavy Atom Count23
Formal Charge0
Complexity523
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes