ChemSpider 2D Image | (8alpha)-N-(1-Hydroxy-2-butanyl)-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide | C21H27N3O2

(8α)-N-(1-Hydroxy-2-butanyl)-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide

  • Molecular FormulaC21H27N3O2
  • Average mass353.458 Da
  • Monoisotopic mass353.210327 Da
  • ChemSpider ID23202000

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

(8α)-N-(1-Hydroxy-2-butanyl)-1,6-dimethyl-9,10-didehydroergolin-8-carboxamid [German] [ACD/IUPAC Name]
(8α)-N-(1-Hydroxy-2-butanyl)-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide [ACD/IUPAC Name]
(8α)-N-(1-Hydroxy-2-butanyl)-1,6-diméthyl-9,10-didéhydroergoline-8-carboxamide [French] [ACD/IUPAC Name]
(8α)-N-(1-hydroxybutan-2-yl)-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide
Ergoline-8-carboxamide, 9,10-didehydro-N-[1-(hydroxymethyl)propyl]-1,6-dimethyl-, (8α)- [ACD/Index Name]
(S)-4,7-Dimethyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid (1-hydroxymethyl-propyl)-amide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL436174/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 634.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 337.5±31.5 °C
Index of Refraction: 1.659
Molar Refractivity: 101.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 1.54
ACD/KOC (pH 5.5): 18.22
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 32.67
ACD/KOC (pH 7.4): 386.94
Polar Surface Area: 58 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 274.7±7.0 cm3

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