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Systematic name

1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione

SMILES

Cn1cnc2c1c(=O)n(c(=O)n2C)C CopyCopied

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CSID:2424, http://www.naipublishers.com/Chemical-Structure.2424.html (accessed 06:14, Oct 4, 2021) CopyCopied




You are watching: 1,3,7-trimethylpurine-2,6-dione

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References Experimental Physico-chemical Propertiens Predicted Physico-chemical Properties Miscellaneous Gas Chromatography
Density: 1.5±0.1 g/cm3
Boiling Point: 416.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 205.9±26.5 °C
Index of Refraction: 1.679
Molar Refractivity: 50.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0

ACD/LogP: -0.13
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.00
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.00
Polar Surface Area: 58 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 55.8±7.0 dyne/cm
Molar Volume: 133.4±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

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