Febuxostat Impurity 25

CAT: 1596-AR-F01201-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-F01201-01Size:10 Units

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

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CAS Number

2095166-41-7

Synonyms

5- (5- (ethoxycarbonyl) -4-methylthiazol-2-yl) -2-isobutoxybenzoic acid

Molecular Formula

C18H21NO5S

Molecular Weight

363.43

API Name

Febuxostat

Chemical Information

5-(5-(Ethoxycarbonyl)-4-methylthiazol-2-yl)-2-isobutoxybenzoic acid

CAS Number	2095166-41-7
PubChem CID	168010591
IUPAC Name	5-(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-2-(2-methylpropoxy)benzoic acid
Molecular Formula	C18H21NO5S
Molecular Weight	363.4
XLogP	4.4
Topological Polar Surface Area	114
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Heavy Atom Count	25
Formal Charge	0
Complexity	472

SMILES

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

InChI

InChI=1S/C18H21NO5S/c1-5-23-18(22)15-11(4)19-16(25-15)12-6-7-14(24-9-10(2)3)13(8-12)17(20)21/h6-8,10H,5,9H2,1-4H3,(H,20,21)

InChIKey

OASPMNAZNMMXTD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2095166-41-7

CID: 168010591

Formula: C18H21NO5S

MW: 363.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	363.4
XLogP3	4.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	363.11404394
Monoisotopic Mass	363.11404394
Topological Polar Surface Area	114 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	472
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