ChemSpider 2D Image | (8beta)-N,N-Diethyl-6-(2-propyn-1-yl)-9,10-didehydroergoline-8-carboxamide | C22H25N3O

(8β)-N,N-Diethyl-6-(2-propyn-1-yl)-9,10-didehydroergoline-8-carboxamide

  • Molecular FormulaC22H25N3O
  • Average mass347.453 Da
  • Monoisotopic mass347.199768 Da
  • ChemSpider ID21106360
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(8β)-N,N-Diethyl-6-(2-propin-1-yl)-9,10-didehydroergolin-8-carboxamid [German] [ACD/IUPAC Name]
(8β)-N,N-Diethyl-6-(2-propyn-1-yl)-9,10-didehydroergoline-8-carboxamide [ACD/IUPAC Name]
(8β)-N,N-Diéthyl-6-(2-propyn-1-yl)-9,10-didéhydroergoline-8-carboxamide [French] [ACD/IUPAC Name]
Ergoline-8-carboxamide, 9,10-didehydro-N,N-diethyl-6-(2-propyn-1-yl)-, (8β)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 566.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.4±30.1 °C
Index of Refraction: 1.658
Molar Refractivity: 104.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 155.11
ACD/KOC (pH 5.5): 1172.42
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 214.43
ACD/KOC (pH 7.4): 1620.83
Polar Surface Area: 39 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 283.3±5.0 cm3

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