ChemSpider 2D Image | Ethyl 4-(7-{2-[(4-chlorophenyl)sulfanyl]ethyl}-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-piperazinecarboxylate | C22H27ClN6O4S

Ethyl 4-(7-{2-[(4-chlorophenyl)sulfanyl]ethyl}-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-piperazinecarboxylate

  • Molecular FormulaC22H27ClN6O4S
  • Average mass507.006 Da
  • Monoisotopic mass506.150299 Da
  • ChemSpider ID20994760

More details:

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

1-Piperazinecarboxylic acid, 4-[7-[2-[(4-chlorophenyl)thio]ethyl]-2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl]-, ethyl ester [ACD/Index Name]
4-(7-{2-[(4-Chlorophényl)sulfanyl]éthyl}-1,3-diméthyl-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-8-yl)-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-(7-{2-[(4-chlorophenyl)sulfanyl]ethyl}-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-(7-{2-[(4-chlorphenyl)sulfanyl]ethyl}-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-piperazincarboxylat [German] [ACD/IUPAC 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: 689.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 370.6±34.3 °C
Index of Refraction: 1.679
Molar Refractivity: 132.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 208.61
ACD/KOC (pH 5.5): 1591.39
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 208.63
ACD/KOC (pH 7.4): 1591.52
Polar Surface Area: 117 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 57.9±7.0 dyne/cm
Molar Volume: 350.5±7.0 cm3

Click to predict properties on the Chemicalize site


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