ChemSpider 2D Image | Theophylline-d6(dimethyl-d6) | C7H2D6N4O2

Theophylline-d6(dimethyl-d6)

  • Molecular FormulaC7H2D6N4O2
  • Average mass186.201 Da
  • Monoisotopic mass186.102386 Da
  • ChemSpider ID31047263
  • Non-standard isotope - Non-standard isotope


More details:






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

1-(2H2)Methyl-3-(2H3)methyl(8-2H)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1-(2H2)Methyl-3-(2H3)methyl(8-2H)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1-(2H2)Méthyl-3-(2H3)méthyl(8-2H)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
117490-39-8 [RN]
1H-Purine-2,6-dione-8-d, 3,7-dihydro-1-(methyl-d2)-3-(methyl-d3)- [ACD/Index Name]
Theophylline-d6(dimethyl-d6)
Theophylline-d6

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

Density: 1.5±0.1 g/cm3
Boiling Point: 454.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 228.4±26.5 °C
Index of Refraction: 1.620
Molar Refractivity: 43.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.17
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.14
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.52
Polar Surface Area: 69 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 67.6±3.0 dyne/cm
Molar Volume: 122.9±3.0 cm3

Click to predict properties on the Chemicalize site






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