ChemSpider 2D Image | tert-butyl 6-amino-5,7,7-tricyano-8-{3-ethoxy-4-[2-(4-morpholinyl)ethoxy]phenyl}-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate | C31H38N6O5

tert-butyl 6-amino-5,7,7-tricyano-8-{3-ethoxy-4-[2-(4-morpholinyl)ethoxy]phenyl}-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate

  • Molecular FormulaC31H38N6O5
  • Average mass574.671 Da
  • Monoisotopic mass574.290344 Da
  • ChemSpider ID4287751

More details:

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

2(1H)-Isoquinolinecarboxylic acid, 6-amino-5,7,7-tricyano-8-[3-ethoxy-4-[2-(4-morpholinyl)ethoxy]phenyl]-3,7,8,8a-tetrahydro-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 6-amino-5,7,7-tricyano-8-{3-ethoxy-4-[2-(4-morpholinyl)ethoxy]phenyl}-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-6-amino-5,7,7-tricyan-8-{3-ethoxy-4-[2-(4-morpholinyl)ethoxy]phenyl}-3,7,8,8a-tetrahydro-2(1H)-isochinolincarboxylat [German] [ACD/IUPAC Name]
6-Amino-5,7,7-tricyano-8-{3-éthoxy-4-[2-(4-morpholinyl)éthoxy]phényl}-3,7,8,8a-tétrahydro-2(1H)-isoquinoléinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-butyl 6-amino-5,7,7-tricyano-8-{3-ethoxy-4-[2-(4-morpholinyl)ethoxy]phenyl}-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 811.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 118.0±3.0 kJ/mol
Flash Point: 444.6±34.3 °C
Index of Refraction: 1.607
Molar Refractivity: 153.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 26.86
ACD/KOC (pH 5.5): 197.94
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 214.58
ACD/KOC (pH 7.4): 1581.38
Polar Surface Area: 158 Å2
Polarizability: 61.0±0.5 10-24cm3
Surface Tension: 64.7±5.0 dyne/cm
Molar Volume: 445.4±5.0 cm3

Click to predict properties on the Chemicalize site


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