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Febuxostat impurity 7

CAT: 0931-T73967-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T73967-01Size:5 mg
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CAS Number
1350352-70-3
Target
Others, Drug Metabolite
Related Pathways
Others, Metabolism
Bioactivity
Febuxostat impurity 7 is a derivative of Febuxostat, a selective xanthine oxidase inhibitor with a K i of 0.6 nM [1].
Smiles
CC(C)COc1ccc(cc1C=NO)-c1nc(C)c(s1)C(O)=O
Molecular Formula
C16H18N2O4S
Molecular Weight
334.39
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Febuxostat impurity 7
CAS Number1350352-70-3
PubChem CID54588800
IUPAC Name2-[3-[(E)-hydroxyiminomethyl]-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Molecular FormulaC16H18N2O4S
Molecular Weight334.4
XLogP3.9
Topological Polar Surface Area120
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count23
Formal Charge0
Complexity432
SMILES
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)/C=N/O)C(=O)O
InChI
InChI=1S/C16H18N2O4S/c1-9(2)8-22-13-5-4-11(6-12(13)7-17-21)15-18-10(3)14(23-15)16(19)20/h4-7,9,21H,8H2,1-3H3,(H,19,20)/b17-7+
InChIKey
MDMGIABSBHFMNF-REZTVBANSA-N
Chemical Structure
2D Structure
2D structure of Febuxostat impurity 7
CAS: 1350352-70-3
CID: 54588800
Formula: C16H18N2O4S
MW: 334.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight334.4
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass334.09872823
Monoisotopic Mass334.09872823
Topological Polar Surface Area120 Ų
Heavy Atom Count23
Formal Charge0
Complexity432
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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RM-F022413-01Febuxostat Impurity M
RM-F022426-01Febuxostat Impurity Z
RM-F022436-01Febuxostat Impurity Z10
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