Febuxostat Impurity 63

CAT: 1299-RM-F022489-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-F022489-01Size:10 mg

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CAS Number

1312815-36-3

Synonyms

Isobutyl 2- (3-formyl-4-isobutoxyphenyl) -4-methylthiazole-5-carboxylate

Molecular Formula

C20H25NO4S

Molecular Weight

375.48

Target Alternative Name

Febuxostat

Product Name Synonym

Isobutyl 2- (3-formyl-4-isobutoxyphenyl) -4-methylthiazole-5-carboxylate

Chemical Information

Isobutyl 2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate

CAS Number	1312815-36-3
PubChem CID	87324029
IUPAC Name	2-methylpropyl 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
Molecular Formula	C20H25NO4S
Molecular Weight	375.5
XLogP	5.3
Topological Polar Surface Area	93.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Heavy Atom Count	26
Formal Charge	0
Complexity	471

SMILES

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

InChI

InChI=1S/C20H25NO4S/c1-12(2)10-24-17-7-6-15(8-16(17)9-22)19-21-14(5)18(26-19)20(23)25-11-13(3)4/h6-9,12-13H,10-11H2,1-5H3

InChIKey

AOFFNIPPFQQICA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1312815-36-3

CID: 87324029

Formula: C20H25NO4S

MW: 375.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	375.5
XLogP3	5.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	375.15042945
Monoisotopic Mass	375.15042945
Topological Polar Surface Area	93.7 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	471
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