ChemSpider 2D Image | (8alpha)-N-[(2S)-1-Hydroxy-2-propanyl]-6-methyl-9,10-didehydroergoline-8-carboxamide | C19H23N3O2

(8α)-N-[(2S)-1-Hydroxy-2-propanyl]-6-methyl-9,10-didehydroergoline-8-carboxamide

  • Molecular FormulaC19H23N3O2
  • Average mass325.405 Da
  • Monoisotopic mass325.179016 Da
  • ChemSpider ID30650869

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(8α)-N-[(2S)-1-Hydroxy-2-propanyl]-6-methyl-9,10-didehydroergolin-8-carboxamid [German] [ACD/IUPAC Name]
(8α)-N-[(2S)-1-Hydroxy-2-propanyl]-6-methyl-9,10-didehydroergoline-8-carboxamide [ACD/IUPAC Name]
(8α)-N-[(2S)-1-Hydroxy-2-propanyl]-6-méthyl-9,10-didéhydroergoline-8-carboxamide [French] [ACD/IUPAC Name]
Ergoline-8-carboxamide, 9,10-didehydro-N-[(1S)-2-hydroxy-1-methylethyl]-6-methyl-, (8α)- [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: 635.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 337.9±31.5 °C
Index of Refraction: 1.678
Molar Refractivity: 93.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.65
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 5.55
ACD/KOC (pH 7.4): 98.22
Polar Surface Area: 68 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 64.1±5.0 dyne/cm
Molar Volume: 249.0±5.0 cm3

Click to predict properties on the Chemicalize site


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