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Febuxostat impurity 6

CAT: 0931-T73969-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T73969-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1271738-74-9
Target
Drug Metabolite, Others, Xanthine Oxidase
Related Pathways
Others, Metabolism
Bioactivity
Febuxostat impurity 6 is an impurity of Febuxostat, a selective xanthine oxidase inhibitor with a K_i of 0.6 nM [1].
Smiles
CCOC(=O)c1sc(nc1C)-c1ccc(OCC(C)C)c(C=NO)c1
Molecular Formula
C18H22N2O4S
Molecular Weight
362.44
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Febuxostat impurity 6
CAS Number1271738-74-9
PubChem CID87244148
IUPAC Nameethyl 2-[3-[(E)-hydroxyiminomethyl]-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
Molecular FormulaC18H22N2O4S
Molecular Weight362.4
XLogP4.6
Topological Polar Surface Area109
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count25
Formal Charge0
Complexity460
SMILES
CCOC(=O)C1=C(N=C(S1)C2=CC(=C(C=C2)OCC(C)C)/C=N/O)C
InChI
InChI=1S/C18H22N2O4S/c1-5-23-18(21)16-12(4)20-17(25-16)13-6-7-15(24-10-11(2)3)14(8-13)9-19-22/h6-9,11,22H,5,10H2,1-4H3/b19-9+
InChIKey
XISYIGZAZNITQC-DJKKODMXSA-N
Chemical Structure
2D Structure
2D structure of Febuxostat impurity 6
CAS: 1271738-74-9
CID: 87244148
Formula: C18H22N2O4S
MW: 362.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight362.4
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass362.13002836
Monoisotopic Mass362.13002836
Topological Polar Surface Area109 Ų
Heavy Atom Count25
Formal Charge0
Complexity460
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
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