Febuxostat Impurity 98

CAT: 1299-RM-F022518-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-F022518-01Size:10 mg

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CAS Number

2428631-65-4

Synonyms

2- (3,5-dicyano-4-isobutoxyphenyl) -4-methylthiazole-5-carboxylic acid

Molecular Formula

C17H15N3O3S

Molecular Weight

341.39

Target Alternative Name

Febuxostat

Product Name Synonym

2- (3,5-dicyano-4-isobutoxyphenyl) -4-methylthiazole-5-carboxylic acid

Chemical Information

2-(3,5-Dicyano-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylic acid

CAS Number	2428631-65-4
PubChem CID	168010590
IUPAC Name	2-[3,5-dicyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Molecular Formula	C17H15N3O3S
Molecular Weight	341.4
XLogP	3.6
Topological Polar Surface Area	135
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	24
Formal Charge	0
Complexity	538

SMILES

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

InChI

InChI=1S/C17H15N3O3S/c1-9(2)8-23-14-12(6-18)4-11(5-13(14)7-19)16-20-10(3)15(24-16)17(21)22/h4-5,9H,8H2,1-3H3,(H,21,22)

InChIKey

VBLAOXLZOAPYCZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2428631-65-4

CID: 168010590

Formula: C17H15N3O3S

MW: 341.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	341.4
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	341.08341252
Monoisotopic Mass	341.08341252
Topological Polar Surface Area	135 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	538
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