ChemSpider 2D Image | Febuxostat-D9 | C16H7D9N2O3S

Febuxostat-D9

  • Molecular FormulaC16H7D9N2O3S
  • Average mass325.430 Da
  • Monoisotopic mass325.144653 Da
  • ChemSpider ID35293995

  • Non-standard isotope - Non-standard isotope

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1246819-50-0 [RN]
2-(3-Cyan-4-{[2-(2H3)methyl(2H6)propyl]oxy}phenyl)-4-methyl-1,3-thiazol-5-carbonsäure [German] [ACD/IUPAC Name]
2-(3-Cyano-4-{[2-(2H3)methyl(2H6)propyl]oxy}phenyl)-4-methyl-1,3-thiazole-5-carboxylic acid [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 2-[3-cyano-4-[[2-(methyl-d3)propyl-1,1,2,3,3,3-d6]oxy]phenyl]-4-methyl- [ACD/Index Name]
Acide 2-(3-cyano-4-{[2-(2H3)méthyl(2H6)propyl]oxy}phényl)-4-méthyl-1,3-thiazole-5-carboxylique [French] [ACD/IUPAC Name]
Febuxostat-D9
[1246819-50-0] [RN]
2-[3-cyano-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
2-[3-cyano-4-[2-(methyl-d3)propoxy-1,1,2,3,3,3-d6]phenyl]-4-methyl-5-thiazolecarboxylic acid
Adenuric D9
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Febuxostat D9 is deuterium labeled Febuxostat, which is a selective xanthine oxidase inhibitor with Ki of 0.6 nM. MedChem Express HY-14268S
      Metabolism/Protease; MedChem Express HY-14268S
      Xanthine oxidase MedChem Express HY-14268S

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 536.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 278.3±32.9 °C
Index of Refraction: 1.606
Molar Refractivity: 83.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.51
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.07
Polar Surface Area: 111 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 241.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement