ChemSpider 2D Image | (2S,3S)-5-Amino-12-methyl-3-(3-thienyl)-12-azatricyclo[7.2.1.0~2,7~]dodeca-5,7-diene-4,4,6-tricarbonitrile | C19H17N5S

(2S,3S)-5-Amino-12-methyl-3-(3-thienyl)-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile

  • Molecular FormulaC19H17N5S
  • Average mass347.437 Da
  • Monoisotopic mass347.120453 Da
  • ChemSpider ID25023208

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(2S,3S)-5-Amino-12-methyl-3-(3-thienyl)-12-azatricyclo[7.2.1.02,7]dodeca-5,7-dien-4,4,6-tricarbonitril [German] [ACD/IUPAC Name]
(2S,3S)-5-Amino-12-methyl-3-(3-thienyl)-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile [ACD/IUPAC Name]
(2S,3S)-5-Amino-12-méthyl-3-(3-thiényl)-12-azatricyclo[7.2.1.02,7]dodéca-5,7-diène-4,4,6-tricarbonitrile [French] [ACD/IUPAC Name]
3H-Benzocyclohepten-5,8-imine-1,3,3-tricarbonitrile, 2-amino-4,4a,5,6,7,8-hexahydro-10-methyl-4-(3-thienyl)-, (4S,4aS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 683.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.3±3.0 kJ/mol
Flash Point: 367.2±31.5 °C
Index of Refraction: 1.683
Molar Refractivity: 94.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 34.66
ACD/KOC (pH 5.5): 353.85
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.77
ACD/KOC (pH 7.4): 753.10
Polar Surface Area: 129 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 76.4±5.0 dyne/cm
Molar Volume: 249.4±5.0 cm3

Click to predict properties on the Chemicalize site


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