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Ibufenac

CAT: 0013-GTR19153730-02Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19153730-02Size:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Ibufenac is an analog of the NSAID ibuprofen that inhibits COX-1 and -2 activity with IC50 values of 17.4 and 13.1 μM, respectively.
CAS Number
1553-60-2
Field of Research
Pharmacology & Drug Discovery
Purity
>98%
Smiles
CC (C) CC1=CC=C (CC (O) =O) C=C1
Molecular Formula
C12H16O2
Molecular Weight
192.25
Notes
For research use only.

Chemical Information

Ibufenac

Ibufenac is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 4-isobutylphenyl group. Although it was shown to be effective in treatment of rheumatoid arthritis, the clinical use of ibufenac was discontinued due to hepatotoxic side-effects. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a hepatotoxic agent. It is functionally related to an acetic acid.

CAS Number1553-60-2
PubChem CID15250
IUPAC Name2-[4-(2-methylpropyl)phenyl]acetic acid
Molecular FormulaC12H16O2
Molecular Weight192.25
XLogP3.1
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count14
Formal Charge0
Complexity179
SMILES
CC(C)CC1=CC=C(C=C1)CC(=O)O
InChI
InChI=1S/C12H16O2/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
InChIKey
CYWFCPPBTWOZSF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ibufenac
CAS: 1553-60-2
CID: 15250
Formula: C12H16O2
MW: 192.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight192.25
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass192.115029749
Monoisotopic Mass192.115029749
Topological Polar Surface Area37.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity179
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
C5048-25Ibufenac
CS-T-102847Ibufenac-13C6
HY-W040672R-01Ibufenac (Standard)
452159-01Ibufenac Methyl Ester
452158-01Ibufenac Ethyl Ester
TRC-I130005-1MGIbufenac Acyl-Beta-D-Glucuronide
452156-01Ibufenac Acyl-β-D-Glucuronide
452157Ibufenac Acyl-β-D-Glucuronide Allyl Ester
sc-495543Ibufenac acyl-β-D-glucuronide propenyl ester
I0472-01Ibufenac (4- (2-Methylpropyl) benzeneacetic Acid, Dytransin, Ibunac)

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