Febuxostat 67M-4

CAT: 0926-HRA58249-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-HRA58249-01Size:50 mg

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CAS Number

407582-49-4

Smiles

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

Molecular Formula

C16H14N2O5S

Molecular Weight

346.4 g/mol

Controlled

Chemical Information

2-(4-(2-Carboxypropoxy)-3-cyanophenyl)-4-methyl-5-thiazolecarboxylic acid

CAS Number	407582-49-4
PubChem CID	11956740
IUPAC Name	2-[4-(2-carboxypropoxy)-3-cyanophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Molecular Formula	C16H14N2O5S
Molecular Weight	346.4
XLogP	2.6
Topological Polar Surface Area	149
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Heavy Atom Count	24
Formal Charge	0
Complexity	534

SMILES

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

InChI

InChI=1S/C16H14N2O5S/c1-8(15(19)20)7-23-12-4-3-10(5-11(12)6-17)14-18-9(2)13(24-14)16(21)22/h3-5,8H,7H2,1-2H3,(H,19,20)(H,21,22)

InChIKey

LCBACLAPKJRMIF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 407582-49-4

CID: 11956740

Formula: C16H14N2O5S

MW: 346.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	346.4
XLogP3	2.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	346.06234272
Monoisotopic Mass	346.06234272
Topological Polar Surface Area	149 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	534
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
HRA58247-01	Febuxostat 67M-2
FC10814-01	Febuxostat
KDC20260-01	Descarboxyl febuxostat
KBC53974-01	Febuxostat-d7
UFA06052-01	Febuxostat isopropoxy acid
KDC20259	Febuxostat Sec-butoxy acid
BC164443	Febuxostat - Bio-X TM
MF44747-01	Febuxostat-acyl-β-D-glucuronide
HRC01433	Febuxostat N-butyl isomer
UFA06097-01	3-Descyano febuxostat ethyl ester