ChemSpider 2D Image | 8-Chloro-2-(~2~H_5_)phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]-1(2H)-isoquinolinone | C22H12D5ClN6O

8-Chloro-2-(2H5)phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]-1(2H)-isoquinolinone

  • Molecular FormulaC22H12D5ClN6O
  • Average mass421.894 Da
  • Monoisotopic mass421.146606 Da
  • ChemSpider ID114811048

  • defined stereocentres - 1 of 1 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

1(2H)-Isoquinolinone, 8-chloro-2-(phenyl-d5)-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]- [ACD/Index Name]
8-Chlor-2-(2H5)phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]-1(2H)-isochinolinon [German] [ACD/IUPAC Name]
8-Chloro-2-(2H5)phényl-3-[(1R)-1-(7H-purin-6-ylamino)éthyl]-1(2H)-isoquinoléinone [French] [ACD/IUPAC Name]
8-Chloro-2-(2H5)phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]-1(2H)-isoquinolinone [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 757.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 110.4±3.0 kJ/mol
Flash Point: 412.1±32.9 °C
Index of Refraction: 1.757
Molar Refractivity: 116.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 881.21
ACD/KOC (pH 5.5): 4444.68
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 893.95
ACD/KOC (pH 7.4): 4508.94
Polar Surface Area: 87 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 82.4±3.0 dyne/cm
Molar Volume: 282.8±3.0 cm3

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