ChemSpider 2D Image | 1-Methyl Xanthine-d3 | C6H3D3N4O2

1-Methyl Xanthine-d3

  • Molecular FormulaC6H3D3N4O2
  • Average mass169.156 Da
  • Monoisotopic mass169.067902 Da
  • ChemSpider ID23975983
  • Non-standard isotope - Non-standard isotope


More details:






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

1-(2H3)Methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1-(2H3)Methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1-(2H3)Méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
109987-37-3 [RN]
1H-Purine-2,6-dione, 3,9-dihydro-1-(methyl-d3)- [ACD/Index Name]
1-Methyl Xanthine-d3
1-(trideuteriomethyl)-3,7-dihydropurine-2,6-dione
1216430-61-3 [RN]
1H-Purine-2,6-dione-2-13C,3,7-dihydro-1-(methyl-d3)- (9CI)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.627
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.52
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.48
ACD/LogD (pH 7.4): -0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.74
Polar Surface Area: 78 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 72.1±3.0 dyne/cm
Molar Volume: 107.9±3.0 cm3

Click to predict properties on the Chemicalize site






Advertisement