Febuxostat Impurity D

CAT: 1299-RM-F022404-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-F022404-01Size:10 mg

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CAS Number

1330632-48-8

Synonyms

2,2'- (4-isobutoxy-1,3-phenylene) bis (4-methylthiazole-5-carboxylic acid)

Molecular Formula

C20H20N2O5S2

Molecular Weight

432.51

Target Alternative Name

Febuxostat

Product Name Synonym

2,2'- (4-isobutoxy-1,3-phenylene) bis (4-methylthiazole-5-carboxylic acid)

Chemical Information

2,2'-[4-(2-Methylpropoxy)-1,3-phenylene]bis[4-methyl-5-thiazolecarboxylic Acid

CAS Number	1330632-48-8
PubChem CID	66696075
IUPAC Name	2-[3-(5-carboxy-4-methyl-1,3-thiazol-2-yl)-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Molecular Formula	C20H20N2O5S2
Molecular Weight	432.5
XLogP	5.1
Topological Polar Surface Area	166
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Heavy Atom Count	29
Formal Charge	0
Complexity	607

SMILES

CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C3=NC(=C(S3)C(=O)O)C)C(=O)O

InChI

InChI=1S/C20H20N2O5S2/c1-9(2)8-27-14-6-5-12(17-21-10(3)15(28-17)19(23)24)7-13(14)18-22-11(4)16(29-18)20(25)26/h5-7,9H,8H2,1-4H3,(H,23,24)(H,25,26)

InChIKey

ZMFUVKAZLYEVBM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1330632-48-8

CID: 66696075

Formula: C20H20N2O5S2

MW: 432.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	432.5
XLogP3	5.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	432.08136409
Monoisotopic Mass	432.08136409
Topological Polar Surface Area	166 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	607
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