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Febuxostat impurity 7

CAT: 0804-HY-131269-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-131269-01Size:5 mg
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Description
Febuxostat impurity 7 is an impurity of Febuxostat. Febuxostat is selective xanthine oxidase inhibitor with a Ki of 0.6 nM[1].
CAS Number
1350352-70-3
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Drug Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/febuxostat-impurity-7.html
Purity
98.18
Solubility
DMSO : 250 mg/mL (ultrasonic)
Smiles
O=C(C1=C(C)N=C(C2=CC=C(OCC(C)C)C(/C=N/O)=C2)S1)O
Molecular Formula
C16H18N2O4S
Molecular Weight
334.40
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
References & Citations
[1]Manne Satyanarayana Reddy, et al. Process for preparation of 2-[3-cyano-4- (2-methylpropoxy) phenyl]-4-methylthiazole-5-carboxylic acid and its pharmaceutically acceptable salts. WO2011141933A2.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

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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