ChemSpider 2D Image | (4R,4aS)-2-Amino-4-(3,4-dimethoxyphenyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile | C21H20N4O2

(4R,4aS)-2-Amino-4-(3,4-dimethoxyphenyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile

  • Molecular FormulaC21H20N4O2
  • Average mass360.409 Da
  • Monoisotopic mass360.158630 Da
  • ChemSpider ID62288809

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4R,4aS)-2-Amino-4-(3,4-diméthoxyphényl)-4a,5,6,7-tétrahydro-1,3,3(4H)-naphtalènetricarbonitrile [French] [ACD/IUPAC Name]
(4R,4aS)-2-Amino-4-(3,4-dimethoxyphenyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile [ACD/IUPAC Name]
(4R,4aS)-2-Amino-4-(3,4-dimethoxyphenyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalintricarbonitril [German] [ACD/IUPAC Name]
1,3,3(4H)-Naphthalenetricarbonitrile, 2-amino-4-(3,4-dimethoxyphenyl)-4a,5,6,7-tetrahydro-, (4R,4aS)- [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: 666.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 356.8±31.5 °C
Index of Refraction: 1.614
Molar Refractivity: 98.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.00
ACD/KOC (pH 5.5): 1056.07
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.92
ACD/KOC (pH 7.4): 1064.28
Polar Surface Area: 116 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 64.2±5.0 dyne/cm
Molar Volume: 281.6±5.0 cm3

Click to predict properties on the Chemicalize site


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