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2-Hydroxy Ibuprofen

CAT: 0931-T10072-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T10072-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
51146-55-5
Target
Drug Metabolite, COX
Related Pathways
Immunology/Inflammation, Neuroscience, Metabolism
Bioactivity
2-Hydroxy Ibuprofen is a metabolite of ibuprofen, applicable in biochemical experiments and drug synthesis research. Ibuprofen inhibits both COX-1 and COX-2.
Smiles
O=C(O)C(C1=CC=C(C=C1)CC(O)(C)C)C
Molecular Formula
C13H18O3
Molecular Weight
222.28
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Hydroxyibuprofen

2-hydroxyibuprofen is a hydroxy monocarboxylic acid that is ibuprofen in which the methine proton on the isobutyl group has been replaced by a hydroxy group. It has a role as a drug metabolite. It is a tertiary alcohol and a hydroxy monocarboxylic acid.

CAS Number51146-55-5
PubChem CID10443535
IUPAC Name2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoic acid
Molecular FormulaC13H18O3
Molecular Weight222.28
XLogP2.1
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count16
Formal Charge0
Complexity240
SMILES
CC(C1=CC=C(C=C1)CC(C)(C)O)C(=O)O
InChI
InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15)
InChIKey
UJHKVYPPCJBOSG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hydroxyibuprofen
CAS: 51146-55-5
CID: 10443535
Formula: C13H18O3
MW: 222.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight222.28
XLogP32.1
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
Complexity240
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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