Febuxostat Impurity 32

CAT: 1299-RM-F022458-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-F022458-01Size:10 mg

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CAS Number

2418591-43-0

Synonyms

2- (4- (tert-butoxy) -3-cyanophenyl) -4-methylthiazole-5-carboxylic acid

Molecular Formula

C16H16N2O3S

Molecular Weight

316.37

Target Alternative Name

Febuxostat

Product Name Synonym

2- (4- (tert-butoxy) -3-cyanophenyl) -4-methylthiazole-5-carboxylic acid

Chemical Information

Febuxostat Impurity 32

CAS Number	2418591-43-0
PubChem CID	89612955
IUPAC Name	2-[3-cyano-4-[(2-methylpropan-2-yl)oxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Molecular Formula	C16H16N2O3S
Molecular Weight	316.4
XLogP	3.5
Topological Polar Surface Area	111
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	22
Formal Charge	0
Complexity	468

SMILES

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

InChI

InChI=1S/C16H16N2O3S/c1-9-13(15(19)20)22-14(18-9)10-5-6-12(11(7-10)8-17)21-16(2,3)4/h5-7H,1-4H3,(H,19,20)

InChIKey

QAVRUYZRQUVAKL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2418591-43-0

CID: 89612955

Formula: C16H16N2O3S

MW: 316.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	316.4
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	316.08816355
Monoisotopic Mass	316.08816355
Topological Polar Surface Area	111 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	468
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