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Chemical structure of Febuxostat n-butyl isomer

GC75137

Febuxostat n-butyl isomer

Also known as 2-(4-butoxy-3-cyanophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

Febuxostat n-butyl isomer is an impurity of Febuxostat

ChemicalCAS1657014-33-9MW316.37FormulaC16H16N2O3S
CAS number
1657014-33-9
Molecular weight
316.37
Formula
C16H16N2O3S
Solubility
DMSO： 2 mg/mL (6·32 mM; ultrasonic and warming and heat to 60°C)
InChIKey
KFYGOMDVRIXGBJ-UHFFFAOYSA-N
Catalogue number
GC75137
Brand
GLPBIO
Computed properties PubChem CID 131874756 · XLogP 3.8 · TPSA 111 Ų · H-bond donors 1
XLogP
3.8
TPSA
111 Ų
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
6
Heavy atoms
22

SMILES CCCCOC1=C(C=C(C=C1)C2=NC(=C(S2)C(=O)O)C)C#N

Computed descriptors from PubChem (CID 131874756), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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