Febuxostat Impurity 85

CAT: 1299-RM-F022505-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-F022505-01Size:10 mg

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

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CAS Number

1346238-10-5

Synonyms

Isopropyl 2- (3-cyano-4-isobutoxyphenyl) -4-methylthiazole-5-carboxylate

Molecular Formula

C19H22N2O3S

Molecular Weight

358.46

Target Alternative Name

Febuxostat

Product Name Synonym

Isopropyl 2- (3-cyano-4-isobutoxyphenyl) -4-methylthiazole-5-carboxylate

Chemical Information

Isopropyl 2-(3-cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate

CAS Number	1346238-10-5
PubChem CID	66691921
IUPAC Name	propan-2-yl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
Molecular Formula	C19H22N2O3S
Molecular Weight	358.5
XLogP	5
Topological Polar Surface Area	100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	25
Formal Charge	0
Complexity	502

SMILES

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

InChI

InChI=1S/C19H22N2O3S/c1-11(2)10-23-16-7-6-14(8-15(16)9-20)18-21-13(5)17(25-18)19(22)24-12(3)4/h6-8,11-12H,10H2,1-5H3

InChIKey

FAXOGEIYOUIHBB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1346238-10-5

CID: 66691921

Formula: C19H22N2O3S

MW: 358.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	358.5
XLogP3	5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	358.13511374
Monoisotopic Mass	358.13511374
Topological Polar Surface Area	100 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	502
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