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Nalmefene Impurity

CAT: 1596-AR-N01080-04Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-N01080-04Size:100 Units
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CAS Number
91598-83-3
Synonyms
(4aS,7aS,12bS) -3- (cyclopropylmethyl) -7-methylene-2,3,4,4a,7,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
Molecular Formula
C21H23NO3
Molecular Weight
337.42
API Name
Nalmefene

Chemical Information

Nalmefene Impurity N5
CAS Number91598-83-3
PubChem CID125378683
IUPAC Name(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
Molecular FormulaC21H23NO3
Molecular Weight337.4
XLogP2.2
Topological Polar Surface Area52.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count25
Formal Charge0
Complexity658
SMILES
C=C1C=C[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O
InChI
InChI=1S/C21H23NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-7,13,16,19,23-24H,1-3,8-11H2/t16-,19+,20+,21-/m1/s1
InChIKey
DNMTZPZJQISVPP-MBPVOVBZSA-N
Chemical Structure
2D Structure
2D structure of Nalmefene Impurity N5
CAS: 91598-83-3
CID: 125378683
Formula: C21H23NO3
MW: 337.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight337.4
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass337.16779360
Monoisotopic Mass337.16779360
Topological Polar Surface Area52.9 Ų
Heavy Atom Count25
Formal Charge0
Complexity658
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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