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(S) -O-Desmethylnaproxen

CAT: 0926-FD21298-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FD21298-01Size:10 mg
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CAS Number
52079-10-4
Synonyms
(S) -6-Hydroxy-?-methyl-2-naphthaleneacetic acid; (S) -2- (6-Hydroxy-2-naphthyl) proprionic acid
Smiles
C[C@@H] (C1=CC2=C (C=C1) C=C (C=C2) O) C (=O) O
Molecular Formula
C13H12O3
Molecular Weight
216.23 g/mol
Controlled
No

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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