Febuxostat Impurity 67

CAT: 1596-AR-F11151-01Size: 50 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-F11151-01Size:50 Units

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CAS Number

144060-84-4

Synonyms

Ethyl 2- (3-cyano-4-propan-2-yloxyphenyl) -4-methyl-1,3-thiazole-5-carboxylate

Molecular Weight

330.40

API Name

Febuxostat

Chemical Information

Febuxostat Isopropyl Isomer Ethyl Ester

CAS Number	144060-84-4
PubChem CID	19965075
IUPAC Name	ethyl 2-(3-cyano-4-propan-2-yloxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
Molecular Formula	C17H18N2O3S
Molecular Weight	330.4
XLogP	4.1
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

CCOC(=O)C1=C(N=C(S1)C2=CC(=C(C=C2)OC(C)C)C#N)C

InChI

InChI=1S/C17H18N2O3S/c1-5-21-17(20)15-11(4)19-16(23-15)12-6-7-14(22-10(2)3)13(8-12)9-18/h6-8,10H,5H2,1-4H3

InChIKey

FCJQLDKQXVDDTO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 144060-84-4

CID: 19965075

Formula: C17H18N2O3S

MW: 330.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	330.4
XLogP3	4.1
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