ChemSpider 2D Image | (8beta)-6-Methyl-N-(2-pentanyl)-9,10-didehydroergoline-8-carboxamide | C21H27N3O

(8β)-6-Methyl-N-(2-pentanyl)-9,10-didehydroergoline-8-carboxamide

  • Molecular FormulaC21H27N3O
  • Average mass337.459 Da
  • Monoisotopic mass337.215424 Da
  • ChemSpider ID23240517

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(8β)-6-Methyl-N-(2-pentanyl)-9,10-didehydroergolin-8-carboxamid [German] [ACD/IUPAC Name]
(8β)-6-Methyl-N-(2-pentanyl)-9,10-didehydroergoline-8-carboxamide [ACD/IUPAC Name]
(8β)-6-Méthyl-N-(2-pentanyl)-9,10-didéhydroergoline-8-carboxamide [French] [ACD/IUPAC Name]
(8β)-6-methyl-N-(pentan-2-yl)-9,10-didehydroergoline-8-carboxamide
Ergoline-8-carboxamide, 9,10-didehydro-6-methyl-N-(1-methylbutyl)-, (8β)- [ACD/Index Name]
(6aR,9R)-7-Methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid (1-methyl-butyl)-amide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL367921/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 587.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 309.1±30.1 °C
Index of Refraction: 1.634
Molar Refractivity: 101.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 3.23
ACD/KOC (pH 5.5): 23.67
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 121.66
ACD/KOC (pH 7.4): 890.48
Polar Surface Area: 48 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 284.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement