Febuxostat Impurity 58

CAT: 1596-AR-F01231-01Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-F01231-01Size:25 Units

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CAS Number

923942-34-1

Synonyms

Methyl 2- (3-cyano-4-isobutoxyphenyl) -4-methylthiazole-5-carboxylate

Molecular Formula

C17H18N2O3S

Molecular Weight

330.4

API Name

Febuxostat

Chemical Information

Methyl 2-(3-cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate

CAS Number	923942-34-1
PubChem CID	67479596
IUPAC Name	methyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
Molecular Formula	C17H18N2O3S
Molecular Weight	330.4
XLogP	4.2
Topological Polar Surface Area	100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	23
Formal Charge	0
Complexity	462

SMILES

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

InChI

InChI=1S/C17H18N2O3S/c1-10(2)9-22-14-6-5-12(7-13(14)8-18)16-19-11(3)15(23-16)17(20)21-4/h5-7,10H,9H2,1-4H3

InChIKey

LCAIQMGTEPBUGN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 923942-34-1

CID: 67479596

Formula: C17H18N2O3S

MW: 330.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	330.4
XLogP3	4.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	330.10381361
Monoisotopic Mass	330.10381361
Topological Polar Surface Area	100 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	462
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