Febuxostat Impurity J

CAT: 1299-RM-F022410-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-F022410-01Size:10 mg

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

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CAS Number

160844-75-7

Synonyms

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

Molecular Formula

C18H20N2O3S

Molecular Weight

344.43

Target Alternative Name

Febuxostat

Product Name Synonym

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

Chemical Information

5-Thiazolecarboxylic acid, 2-(3-cyano-4-(2-methylpropoxy)phenyl)-4-methyl-, ethyl ester

CAS Number	160844-75-7
PubChem CID	9884549
IUPAC Name	ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
Molecular Formula	C18H20N2O3S
Molecular Weight	344.4
XLogP	4.6
Topological Polar Surface Area	100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	24
Formal Charge	0
Complexity	476

SMILES

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

InChI

InChI=1S/C18H20N2O3S/c1-5-22-18(21)16-12(4)20-17(24-16)13-6-7-15(14(8-13)9-19)23-10-11(2)3/h6-8,11H,5,10H2,1-4H3

InChIKey

OGAZOYHQFBSRMC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 160844-75-7

CID: 9884549

Formula: C18H20N2O3S

MW: 344.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	344.4
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	344.11946368
Monoisotopic Mass	344.11946368
Topological Polar Surface Area	100 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	476
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