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1-Hydroxy-ibuprofen

CAT: 0013-GTR19190097-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19190097-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
1-Hydroxy Ibuprofen is an active metabolite of Ibuprofen found in P. australis that acts as a dual COX-1/COX-2 inhibitor, with IC50 values of 13 μM and 370 μM, respectively. This compound is a valuable research tool for studying inflammation mechanisms and NSAID metabolism in both in vitro enzymatic assays and cellular models.
CAS Number
53949-53-4
Field of Research
Immunology & Inflammation, Neuroscience, Pharmacology & Drug Discovery
Smiles
CC (C) C (O) c1ccc (cc1) C (C) C (O) =O
Molecular Formula
C13H18O3
Molecular Weight
222.2802
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-(4'-(1-Hydroxy-2-methylpropyl)phenyl)propionic acid

1-Hydroxyibuprofen is a member of benzenes and a monocarboxylic acid.

CAS Number53949-53-4
PubChem CID45117195
IUPAC Name2-[4-(1-hydroxy-2-methylpropyl)phenyl]propanoic acid
Molecular FormulaC13H18O3
Molecular Weight222.28
XLogP2.4
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count16
Formal Charge0
Complexity229
SMILES
CC(C)C(C1=CC=C(C=C1)C(C)C(=O)O)O
InChI
InChI=1S/C13H18O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9,12,14H,1-3H3,(H,15,16)
InChIKey
RMOQYHYFRKTDRI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(4'-(1-Hydroxy-2-methylpropyl)phenyl)propionic acid
CAS: 53949-53-4
CID: 45117195
Formula: C13H18O3
MW: 222.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight222.28
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass222.125594432
Monoisotopic Mass222.125594432
Topological Polar Surface Area57.5 Ų
Heavy Atom Count16
Formal Charge0
Complexity229
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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HY-136592-011-Hydroxy-ibuprofen
TRC-H943200-100MGHydroxy Ibuprofen
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TRC-H942858-25MG1-Hydroxy Ibuprofen (Ibuprofen Impurity L) (Mixture of Diastereomers)
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