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(S) -O-Desmethyl Naproxen

CAT: 0013-GTR19232461-01Size: 5 mgDry Ice: NoHazardous: No
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Description
(S) -O-Desmethyl naproxen is the primary active metabolite of the NSAID (S) -naproxen, formed via CYP1A2 and CYP2C9 metabolism. This metabolite is a valuable research tool for studying naproxen's pharmacokinetics, metabolic pathways, and comparative pharmacological activity in both in vitro enzyme assays and in vivo models.
CAS Number
52079-10-4
Field of Research
Immunology & Inflammation, Neuroscience, Pharmacology & Drug Discovery
Smiles
[C@H] (C (O) =O) (C) C1=CC2=C (C=C1) C=C (O) C=C2
Molecular Formula
C13H12O3
Molecular Weight
216.23
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

O-Desmethylnaproxen

Desmethylnaproxen is a member of the class of naphthols that is naproxen in which the 6-methoxy group has been demethylated. It has a role as a drug metabolite, an environmental contaminant, a human urinary metabolite and a human blood serum metabolite. It is a monocarboxylic acid and a member of naphthols. It is a conjugate acid of a desmethylnaproxen(1-).

CAS Number52079-10-4
PubChem CID13393711
IUPAC Name(2S)-2-(6-hydroxynaphthalen-2-yl)propanoic acid
Molecular FormulaC13H12O3
Molecular Weight216.23
XLogP3
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity264
SMILES
C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)O
InChI
InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16)/t8-/m0/s1
InChIKey
XWJUDDGELKXYNO-QMMMGPOBSA-N
Chemical Structure
2D Structure
2D structure of O-Desmethylnaproxen
CAS: 52079-10-4
CID: 13393711
Formula: C13H12O3
MW: 216.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight216.23
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass216.078644241
Monoisotopic Mass216.078644241
Topological Polar Surface Area57.5 Ų
Heavy Atom Count16
Formal Charge0
Complexity264
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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