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ChemSpider 2D Image | 1,3-Dimethyl-7-(2-{[(2S)-1-phenyl-2-propanyl]amino}ethyl)-3,7-dihydro-1H-purine-2,6-dione | C18H23N5O2

1,3-Dimethyl-7-(2-{[(2S)-1-phenyl-2-propanyl]amino}ethyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC18H23N5O2
  • Average mass341.408 Da
  • Monoisotopic mass341.185181 Da
  • ChemSpider ID34995532
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1,3-Dimethyl-7-(2-{[(2S)-1-phenyl-2-propanyl]amino}ethyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-7-(2-{[(2S)-1-phenyl-2-propanyl]amino}ethyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Diméthyl-7-(2-{[(2S)-1-phényl-2-propanyl]amino}éthyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-[2-[[(1S)-1-methyl-2-phenylethyl]amino]ethyl]- [ACD/Index Name]
3736-08-1 [RN]
UNII-YZ0N7VL5R3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 563.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.8±32.9 °C
Index of Refraction: 1.636
Molar Refractivity: 97.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): -0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.64
Polar Surface Area: 70 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 270.5±7.0 cm3

Click to predict properties on the Chemicalize site






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