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Febuxostat

CAT: 0572-TRC-F229000-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F229000-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
144060-53-7
Synonyms
2-[3-Cyano-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylic acid; 2-(3-Cyano-4-isobutyloxyphenyl)-4-methyl-5-thiazolecarboxylic acid; FBX; Febugood; Feburic; Febutaz; Febuxostat; TEI 6720; TMX 67; Uloric; Zurig
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
CC(C)COc1ccc(cc1C#N)c2nc(C)c(s2)C(=O)O
Molecular Formula
C16 H16 N2 O3 S
Molecular Weight
316.37
InChI
InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
Additionnal Information
IUPAC name: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Febuxostat

Febuxostat is a 1,3-thiazolemonocarboxylic acid that is 4-methyl-1,3-thiazole-5-carboxylic acid which is substituted by a 3-cyano-4-(2-methylpropoxy)phenyl group at position 2. It is an orally-active, potent, and selective xanthine oxidase inhibitor used for the treatment of chronic hyperuricaemia in patients with gout. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor. It is a nitrile, an aromatic ether and a 1,3-thiazolemonocarboxylic acid.

CAS Number144060-53-7
PubChem CID134018
IUPAC Name2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Molecular FormulaC16H16N2O3S
Molecular Weight316.4
XLogP3.9
Topological Polar Surface Area111
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count22
Formal Charge0
Complexity448
SMILES
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O
InChI
InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
InChIKey
BQSJTQLCZDPROO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Febuxostat
CAS: 144060-53-7
CID: 134018
Formula: C16H16N2O3S
MW: 316.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight316.4
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass316.08816355
Monoisotopic Mass316.08816355
Topological Polar Surface Area111 Ų
Heavy Atom Count22
Formal Charge0
Complexity448
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
A5926-5Febuxostat

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