ChemSpider 2D Image | 1,3,7-Trimethyl(2-~13~C,1,3-~15~N_2_)-3,7-dihydro-1H-purine-2,6-dione | C713CH10N215N2O2


  • Molecular FormulaC713CH10N215N2O2
  • Average mass197.170 Da
  • Monoisotopic mass197.077805 Da
  • ChemSpider ID128933053
  • Non-standard isotope - Non-standard isotope

More details:

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

1,3,7-Trimethyl(2-13C,1,3-15N2)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3,7-Trimethyl(2-13C,1,3-15N2)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3,7-Triméthyl(2-13C,1,3-15N2)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione-2-13C-1,3-15N2, 3,7-dihydro-1,3,7-trimethyl- [ACD/Index Name]
135252-57-2 [RN]
CAFFEINE (2-13C, 99%; 1,3-15N2, 98%+)

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.679
Molar Refractivity: 50.4±0.5 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 55.8±7.0 dyne/cm
Molar Volume: 133.4±7.0 cm3

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