Codeine EP Impurity K

CAT: 1596-AR-C05477-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-C05477-01Size:10 Units

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CAS Number

508-54-3

Synonyms

4,5α-epoxy-14-hydroxy-3-methoxy-17-methyl-7,8-didehydromorphinan-6-one (as per EP)

Molecular Formula

C18H19NO4

Molecular Weight

313.4

API Name

Codeine

Chemical Information

Hydroxycodeinone

hydroxycodeinone has been reported in Papaver bracteatum with data available.

CAS Number	508-54-3
PubChem CID	9926820
IUPAC Name	(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Molecular Formula	C18H19NO4
Molecular Weight	313.3
XLogP	1.1
Topological Polar Surface Area	59
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	23
Formal Charge	0
Complexity	592

SMILES

CN1CC[C@]23[C@@H]4C(=O)C=C[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O

InChI

InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16+,17+,18-/m1/s1

InChIKey

YYCRAERBSFHMPL-XFKAJCMBSA-N

Chemical Structure

2D Structure

CAS: 508-54-3

CID: 9926820

Formula: C18H19NO4

MW: 313.3

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	313.3
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	313.13140809
Monoisotopic Mass	313.13140809
Topological Polar Surface Area	59 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	592
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes