Febuxostat Impurity 58

CAT: 1299-RM-F022484-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-F022484-01Size:10 mg

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CAS Number

886501-78-6

Synonyms

2- (4-hydroxyphenyl) -4-methylthiazole-5-carboxylic acid

Molecular Formula

C11H9NO3S

Molecular Weight

235.26

Target Alternative Name

Febuxostat

Product Name Synonym

2- (4-hydroxyphenyl) -4-methylthiazole-5-carboxylic acid

Chemical Information

2-(4-Hydroxy-phenyl)-4-methyl-thiazole-5-carboxylic acid

CAS Number	886501-78-6
PubChem CID	135657669
IUPAC Name	2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
Molecular Formula	C11H9NO3S
Molecular Weight	235.26
XLogP	2.5
Topological Polar Surface Area	98.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	16
Formal Charge	0
Complexity	266

SMILES

CC1=C(SC(=N1)C2=CC=C(C=C2)O)C(=O)O

InChI

InChI=1S/C11H9NO3S/c1-6-9(11(14)15)16-10(12-6)7-2-4-8(13)5-3-7/h2-5,13H,1H3,(H,14,15)

InChIKey

PSKFNCWXDMYKEQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 886501-78-6

CID: 135657669

Formula: C11H9NO3S

MW: 235.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	235.26
XLogP3	2.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	235.03031432
Monoisotopic Mass	235.03031432
Topological Polar Surface Area	98.7 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	266
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes