ChemSpider 2D Image | 2-(4-Chlorophenoxy)-1-{4-[1-phenyl-6-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl}ethanone | C29H31ClN6O3

2-(4-Chlorophenoxy)-1-{4-[1-phenyl-6-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl}ethanone

  • Molecular FormulaC29H31ClN6O3
  • Average mass547.048 Da
  • Monoisotopic mass546.214600 Da
  • ChemSpider ID22787035

More details:

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

2-(4-Chlorophenoxy)-1-{4-[1-phenyl-6-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl}ethanone [ACD/IUPAC Name]
2-(4-Chlorophénoxy)-1-{4-[1-phényl-6-(tétrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazépan-1-yl}éthanone [French] [ACD/IUPAC Name]
2-(4-Chlorphenoxy)-1-{4-[1-phenyl-6-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl}ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-(4-chlorophenoxy)-1-[hexahydro-4-[1-phenyl-6-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1H-1,4-diazepin-1-yl]- [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: 686.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.6±3.0 kJ/mol
Flash Point: 368.8±31.5 °C
Index of Refraction: 1.688
Molar Refractivity: 150.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 458.92
ACD/KOC (pH 5.5): 2598.21
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 593.46
ACD/KOC (pH 7.4): 3359.96
Polar Surface Area: 86 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 56.6±7.0 dyne/cm
Molar Volume: 393.7±7.0 cm3

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