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Febuxostat-d9

CAT: 0804-HY-14268S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-14268S-01Size:1 mg
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Description
Febuxostat-d9 is deuterium labeled Febuxostat, which is a selective xanthine oxidase inhibitor with a Ki of 0.6 nM.
CAS Number
1246819-50-0
UNSPSC
12352005
Hazard Statement
H302
Target
Isotope-Labeled Compounds; Xanthine Oxidase
Type
Isotope-Labeled Compounds
Related Pathways
Metabolic Enzyme/Protease; Others
Applications
Neuroscience-Neuromodulation
Field of Research
Cancer
Purity
98.70
Solubility
10 mM in DMSO|DMSO : ≥ 1mg/mL
Smiles
CC1=C(C(O)=O)SC(C2=CC=C(OC([2H])([2H])C(C([2H])([2H])[2H])([2H])C([2H])([2H])[2H])C(C#N)=C2)=N1
Molecular Formula
C16H7D9N2O3S
Molecular Weight
325.43
Precautions
P264-P270-P330-P501
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Febuxostat-d9
CAS Number1246819-50-0
PubChem CID49849690
IUPAC Name2-[3-cyano-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Molecular FormulaC16H16N2O3S
Molecular Weight325.4
XLogP3.9
Topological Polar Surface Area111
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count22
Formal Charge0
Complexity448
SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])OC1=C(C=C(C=C1)C2=NC(=C(S2)C(=O)O)C)C#N
InChI
InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)/i1D3,2D3,8D2,9D
InChIKey
BQSJTQLCZDPROO-KIROAFHOSA-N
Chemical Structure
2D Structure
2D structure of Febuxostat-d9
CAS: 1246819-50-0
CID: 49849690
Formula: C16H16N2O3S
MW: 325.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight325.4
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass325.14465426
Monoisotopic Mass325.14465426
Topological Polar Surface Area111 Ų
Heavy Atom Count22
Formal Charge0
Complexity448
Isotope Atom Count9
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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