ChemSpider 2D Image | 1-(2-Fluorobenzyl)-3-(4-isopropylphenyl)-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione | C28H24FN5O4

1-(2-Fluorobenzyl)-3-(4-isopropylphenyl)-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC28H24FN5O4
  • Average mass513.520 Da
  • Monoisotopic mass513.181213 Da
  • ChemSpider ID22713731

More details:

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

1-(2-Fluorbenzyl)-3-(4-isopropylphenyl)-7-(4-nitrobenzyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1-(2-Fluorobenzyl)-3-(4-isopropylphenyl)-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1-(2-Fluorobenzyl)-3-(4-isopropylphényl)-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 1-[(2-fluorophenyl)methyl]-3,7-dihydro-3-[4-(1-methylethyl)phenyl]-7-[(4-nitrophenyl)methyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 731.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.8±3.0 kJ/mol
Flash Point: 396.2±35.7 °C
Index of Refraction: 1.666
Molar Refractivity: 140.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3127.59
ACD/KOC (pH 5.5): 11052.63
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3127.59
ACD/KOC (pH 7.4): 11052.65
Polar Surface Area: 104 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 54.0±7.0 dyne/cm
Molar Volume: 378.3±7.0 cm3

Click to predict properties on the Chemicalize site


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