ChemSpider 2D Image | 3-[[9-ethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]purin-6-yl]amino]benzonitrile | C25H26N8O

3-[[9-ethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]purin-6-yl]amino]benzonitrile

  • Molecular FormulaC25H26N8O
  • Average mass454.527 Da
  • Monoisotopic mass454.222961 Da
  • ChemSpider ID21669479

More details:

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

3-({9-ethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-9H-purin-6-yl}amino)benzonitrile

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

Density: 1.3±0.1 g/cm3
Boiling Point: 715.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 386.6±35.7 °C
Index of Refraction: 1.692
Molar Refractivity: 132.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 53.44
ACD/KOC (pH 5.5): 407.89
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 201.46
ACD/KOC (pH 7.4): 1537.56
Polar Surface Area: 95 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 344.8±7.0 cm3

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