ChemSpider 2D Image | Benzyl {[(8beta)-1,6-dimethylergolin-8-yl]methyl}carbamate | C25H29N3O2

Benzyl {[(8β)-1,6-dimethylergolin-8-yl]methyl}carbamate

  • Molecular FormulaC25H29N3O2
  • Average mass403.517 Da
  • Monoisotopic mass403.225983 Da
  • ChemSpider ID30772359

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

{[(8β)-1,6-Diméthylergolin-8-yl]méthyl}carbamate de benzyle [French] [ACD/IUPAC Name]
Benzyl {[(8β)-1,6-dimethylergolin-8-yl]methyl}carbamate [ACD/IUPAC Name]
Benzyl-{[(8β)-1,6-dimethylergolin-8-yl]methyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[[(8β)-1,6-dimethylergolin-8-yl]methyl]-, phenylmethyl ester [ACD/Index Name]
Metergoline [INN]

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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 612.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 324.2±31.5 °C
Index of Refraction: 1.657
Molar Refractivity: 117.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 10.74
ACD/KOC (pH 5.5): 39.93
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 548.00
ACD/KOC (pH 7.4): 2038.13
Polar Surface Area: 47 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 320.5±7.0 cm3

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