Febuxostat Impurity 102

CAT: 1299-RM-F022522-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-F022522-01Size:10 mg

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

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CAS Number

1380049-42-2

Synonyms

2- (3-formyl-4-isobutoxyphenyl) -N, N,4-trimethylthiazole-5-carboxamide

Molecular Formula

C18H22N2O3S

Molecular Weight

346.45

Target Alternative Name

Febuxostat

Product Name Synonym

2- (3-formyl-4-isobutoxyphenyl) -N, N,4-trimethylthiazole-5-carboxamide

Chemical Information

2-(3-formyl-4-isobutoxyphenyl)-N,N,4-trimethylthiazole-5-carboxamide

CAS Number	1380049-42-2
PubChem CID	88439323
IUPAC Name	2-[3-formyl-4-(2-methylpropoxy)phenyl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
Molecular Formula	C18H22N2O3S
Molecular Weight	346.4
XLogP	3.6
Topological Polar Surface Area	87.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	24
Formal Charge	0
Complexity	444

SMILES

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

InChI

InChI=1S/C18H22N2O3S/c1-11(2)10-23-15-7-6-13(8-14(15)9-21)17-19-12(3)16(24-17)18(22)20(4)5/h6-9,11H,10H2,1-5H3

InChIKey

QTUURZAFIAGQRN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1380049-42-2

CID: 88439323

Formula: C18H22N2O3S

MW: 346.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	346.4
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	346.13511374
Monoisotopic Mass	346.13511374
Topological Polar Surface Area	87.7 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	444
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