Febuxostat Impurity T

CAT: 1299-RM-F022420-01Size: 10 mgDry Ice: NoHazardous: No

1 / 1

CAT#:1299-RM-F022420-01Size:10 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

1657014-33-9

Synonyms

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

Molecular Formula

C16H16N2O3S

Molecular Weight

316.37

Target Alternative Name

Febuxostat

Product Name Synonym

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

Chemical Information

Febuxostat n-butyl isomer

CAS Number	1657014-33-9
PubChem CID	131874756
IUPAC Name	2-(4-butoxy-3-cyanophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
Molecular Formula	C16H16N2O3S
Molecular Weight	316.4
XLogP	3.8
Topological Polar Surface Area	111
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	22
Formal Charge	0
Complexity	436

SMILES

CCCCOC1=C(C=C(C=C1)C2=NC(=C(S2)C(=O)O)C)C#N

InChI

InChI=1S/C16H16N2O3S/c1-3-4-7-21-13-6-5-11(8-12(13)9-17)15-18-10(2)14(22-15)16(19)20/h5-6,8H,3-4,7H2,1-2H3,(H,19,20)

InChIKey

KFYGOMDVRIXGBJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1657014-33-9

CID: 131874756

Formula: C16H16N2O3S

MW: 316.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	316.4
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	316.08816355
Monoisotopic Mass	316.08816355
Topological Polar Surface Area	111 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	436
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