Febuxostat Impurity A

CAT: 1299-RM-F022401-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-F022401-01Size:10 mg

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CAS Number

1239233-87-4

Synonyms

2- (3-carboxy-4-isobutoxyphenyl) -4-methylthiazole-5-carboxylic acid

Molecular Formula

C16H17NO5S

Molecular Weight

335.37

Target Alternative Name

Febuxostat

Product Name Synonym

2- (3-carboxy-4-isobutoxyphenyl) -4-methylthiazole-5-carboxylic acid

Chemical Information

Febuxostat Acid

CAS Number	1239233-87-4
PubChem CID	46849410
IUPAC Name	2-[3-carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Molecular Formula	C16H17NO5S
Molecular Weight	335.4
XLogP	3.7
Topological Polar Surface Area	125
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	23
Formal Charge	0
Complexity	444

SMILES

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

InChI

InChI=1S/C16H17NO5S/c1-8(2)7-22-12-5-4-10(6-11(12)15(18)19)14-17-9(3)13(23-14)16(20)21/h4-6,8H,7H2,1-3H3,(H,18,19)(H,20,21)

InChIKey

WSCLTDCYZOTAKS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1239233-87-4

CID: 46849410

Formula: C16H17NO5S

MW: 335.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	335.4
XLogP3	3.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	335.08274382
Monoisotopic Mass	335.08274382
Topological Polar Surface Area	125 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	444
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

Catalog	Name
RM-F022400-01	Febuxostat
RM-F022463-01	Febuxostat D9
RM-F022464-01	Febuxostat-D7
RM-F022451-01	3-Descyano-3- ((Hydroxyimino) Methyl) Febuxostat
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