ChemSpider 2D Image | (11S)-10-(Chloroacetyl)-3,3-dimethyl-11-(4-methylphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C24H25ClN2O2

(11S)-10-(Chloroacetyl)-3,3-dimethyl-11-(4-methylphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

  • Molecular FormulaC24H25ClN2O2
  • Average mass408.921 Da
  • Monoisotopic mass408.160461 Da
  • ChemSpider ID62688870

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(11S)-10-(2-Chloroacétyl)-3,3-diméthyl-11-(4-méthylphényl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
(11S)-10-(Chloracetyl)-3,3-dimethyl-11-(4-methylphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
(11S)-10-(Chloroacetyl)-3,3-dimethyl-11-(4-methylphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
1H-Dibenzo[b,e][1,4]diazepin-1-one, 10-(2-chloroacetyl)-2,3,4,5,10,11-hexahydro-3,3-dimethyl-11-(4-methylphenyl)-, (11S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 616.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 326.6±31.5 °C
Index of Refraction: 1.636
Molar Refractivity: 115.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1897.92
ACD/KOC (pH 5.5): 7729.94
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1898.10
ACD/KOC (pH 7.4): 7730.68
Polar Surface Area: 49 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 320.6±5.0 cm3

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