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Febuxostat amide impurity

CAT: 0931-T73971-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T73971-01Size:5 mg
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CAS Number
1239233-86-3
Target
Drug Metabolite, Others
Related Pathways
Others, Metabolism
Bioactivity
Febuxostat amide impurity, an impurity of Febuxostat, is associated with the selective xanthine oxidase inhibitor Febuxostat, which has a K_i of 0.6 nM [1].
Smiles
CC(C)COc1ccc(cc1C(N)=O)-c1nc(C)c(s1)C(O)=O
Molecular Formula
C16H18N2O4S
Molecular Weight
334.39
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-(3-Carbamoyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylic acid
CAS Number1239233-86-3
PubChem CID46849409
IUPAC Name2-[3-carbamoyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Molecular FormulaC16H18N2O4S
Molecular Weight334.4
XLogP3.1
Topological Polar Surface Area131
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count23
Formal Charge0
Complexity446
SMILES
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C(=O)N)C(=O)O
InChI
InChI=1S/C16H18N2O4S/c1-8(2)7-22-12-5-4-10(6-11(12)14(17)19)15-18-9(3)13(23-15)16(20)21/h4-6,8H,7H2,1-3H3,(H2,17,19)(H,20,21)
InChIKey
ITMGNZBRUWAGOZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(3-Carbamoyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylic acid
CAS: 1239233-86-3
CID: 46849409
Formula: C16H18N2O4S
MW: 334.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight334.4
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass334.09872823
Monoisotopic Mass334.09872823
Topological Polar Surface Area131 Ų
Heavy Atom Count23
Formal Charge0
Complexity446
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

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