Febuxostat impurity 7 is an impurity in Febuxostat. Febuxostat is a selective xanthine oxidase (XO) inhibitor (antagonist) with Ki of 0.6 nM.

Physicochemical Properties

Molecular Formula	C16H18N2O4S
Molecular Weight	334.39
Exact Mass	334.099
CAS #	1350352-70-3
PubChem CID	54588800
Appearance	White to off-white solid powder
LogP	3.659
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	23
Complexity	432
Defined Atom Stereocenter Count	0
SMILES	S1C(C(O)=O)=C(C)N=C1C1=CC=C(OCC(C)C)C(/C=N/O)=C1
InChi Key	MDMGIABSBHFMNF-REZTVBANSA-N
InChi Code	InChI=1S/C16H18N2O4S/c1-9(2)8-22-13-5-4-11(6-12(13)7-17-21)15-18-10(3)14(23-15)16(19)20/h4-7,9,21H,8H2,1-3H3,(H,19,20)/b17-7+
Chemical Name	2-[3-[(E)-hydroxyiminomethyl]-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

References

[1]. Manne Satyanarayana Reddy, et al. Process for preparation of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methylthiazole-5-carboxylic acid and its pharmaceutically acceptable salts. WO2011141933A2.

Solubility Data

Solubility (In Vitro)

DMSO: 250 mg/mL (747.63 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (6.22 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.9905 mL	14.9526 mL	29.9052 mL
	5 mM	0.5981 mL	2.9905 mL	5.9810 mL
	10 mM	0.2991 mL	1.4953 mL	2.9905 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.