ChemSpider 2D Image | 4-{[(5alpha,8alpha)-6-Methyl-9,10-didehydroergolin-8-yl]methyl}-2,6-piperazinedione | C20H22N4O2

4-{[(5α,8α)-6-Methyl-9,10-didehydroergolin-8-yl]methyl}-2,6-piperazinedione

  • Molecular FormulaC20H22N4O2
  • Average mass350.414 Da
  • Monoisotopic mass350.174286 Da
  • ChemSpider ID68026933

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2,6-Piperazinedione, 4-[[(5α,8α)-9,10-didehydro-6-methylergolin-8-yl]methyl]- [ACD/Index Name]
4-{[(5α,8α)-6-Methyl-9,10-didehydroergolin-8-yl]methyl}-2,6-piperazindion [German] [ACD/IUPAC Name]
4-{[(5α,8α)-6-Methyl-9,10-didehydroergolin-8-yl]methyl}-2,6-piperazinedione [ACD/IUPAC Name]
4-{[(5α,8α)-6-Méthyl-9,10-didéhydroergolin-8-yl]méthyl}-2,6-pipérazinedione [French] [ACD/IUPAC Name]
romergoline [INN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 629.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 334.6±31.5 °C
Index of Refraction: 1.716
Molar Refractivity: 99.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): -1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.97
Polar Surface Area: 68 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 71.4±5.0 dyne/cm
Molar Volume: 251.6±5.0 cm3

Click to predict properties on the Chemicalize site


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