Febuxostat Impurity 101

CAT: 1299-RM-F022521-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-F022521-01Size:10 mg

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CAS Number

209538-87-4

Synonyms

Ethyl 2- (3-hydroxyphenyl) -4-methylthiazole-5-carboxylate

Molecular Formula

C13H13NO3S

Molecular Weight

263.31

Target Alternative Name

Febuxostat

Product Name Synonym

Ethyl 2- (3-hydroxyphenyl) -4-methylthiazole-5-carboxylate

Chemical Information

Ethyl 2-(3-hydroxyphenyl)-4-methylthiazole-5-carboxylate

CAS Number	209538-87-4
PubChem CID	57495753
IUPAC Name	ethyl 2-(3-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
Molecular Formula	C13H13NO3S
Molecular Weight	263.31
XLogP	3.2
Topological Polar Surface Area	87.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	18
Formal Charge	0
Complexity	300

SMILES

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

InChI

InChI=1S/C13H13NO3S/c1-3-17-13(16)11-8(2)14-12(18-11)9-5-4-6-10(15)7-9/h4-7,15H,3H2,1-2H3

InChIKey

RBLKTMVSJHHLGF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 209538-87-4

CID: 57495753

Formula: C13H13NO3S

MW: 263.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	263.31
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	263.06161445
Monoisotopic Mass	263.06161445
Topological Polar Surface Area	87.7 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	300
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