Febuxostat Impurity 35

CAT: 1596-AR-F01210-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-F01210-01Size:10 Units

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

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CAS Number

1312815-35-2

Synonyms

2- (3-formyl-4-hydroxyphenyl) -4-methylthiazole-5-carboxylic acid

Molecular Formula

C12H9NO4S

Molecular Weight

263.27

API Name

Febuxostat

Chemical Information

2-(3-Formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylic acid

CAS Number	1312815-35-2
PubChem CID	136389372
IUPAC Name	2-(3-formyl-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
Molecular Formula	C12H9NO4S
Molecular Weight	263.27
XLogP	2.5
Topological Polar Surface Area	116
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	18
Formal Charge	0
Complexity	338

SMILES

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

InChI

InChI=1S/C12H9NO4S/c1-6-10(12(16)17)18-11(13-6)7-2-3-9(15)8(4-7)5-14/h2-5,15H,1H3,(H,16,17)

InChIKey

ZNQXEYNLIWHYMY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1312815-35-2

CID: 136389372

Formula: C12H9NO4S

MW: 263.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	263.27
XLogP3	2.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	263.02522894
Monoisotopic Mass	263.02522894
Topological Polar Surface Area	116 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	338
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