ChemSpider 2D Image | (4aR,5S,8aR)-3-Ethyl-2-methyl-6-(~2~H_3_)methyl(5,7-~2~H_2_)-1,4a,5,6,7,8,8a,9-octahydro-4H-pyrrolo[2,3-g]isoquinolin-4-one | C15H17D5N2O

(4aR,5S,8aR)-3-Ethyl-2-methyl-6-(2H3)methyl(5,7-2H2)-1,4a,5,6,7,8,8a,9-octahydro-4H-pyrrolo[2,3-g]isoquinolin-4-one

  • Molecular FormulaC15H17D5N2O
  • Average mass251.379 Da
  • Monoisotopic mass251.204590 Da
  • ChemSpider ID58784328
  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope


More details:






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

(4aR,5S,8aR)-3-Ethyl-2-methyl-6-(2H3)methyl(5,7-2H2)-1,4a,5,6,7,8,8a,9-octahydro-4H-pyrrolo[2,3-g]isochinolin-4-on [German] [ACD/IUPAC Name]
(4aR,5S,8aR)-3-Éthyl-2-méthyl-6-(2H3)méthyl(5,7-2H2)-1,4a,5,6,7,8,8a,9-octahydro-4H-pyrrolo[2,3-g]isoquinoléin-4-one [French] [ACD/IUPAC Name]
(4aR,5S,8aR)-3-Ethyl-2-methyl-6-(2H3)methyl(5,7-2H2)-1,4a,5,6,7,8,8a,9-octahydro-4H-pyrrolo[2,3-g]isoquinolin-4-one [ACD/IUPAC Name]
4H-Pyrrolo[2,3-g]isoquinolin-4-one-5,7-d2, 3-ethyl-1,4a,5,6,7,8,8a,9-octahydro-2-methyl-6-(methyl-d3)-, (4aR,5S,8aR)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 419.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.2±28.7 °C
Index of Refraction: 1.560
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 1.38
ACD/KOC (pH 7.4): 12.46
Polar Surface Area: 36 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 223.2±3.0 cm3

Click to predict properties on the Chemicalize site






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