ChemSpider 2D Image | [(2S,3S)-2,3-Dimethyl-1-aziridinyl][(8beta)-6-methyl-9,10-didehydroergolin-8-yl]methanone | C20H23N3O

[(2S,3S)-2,3-Dimethyl-1-aziridinyl][(8β)-6-methyl-9,10-didehydroergolin-8-yl]methanone

  • Molecular FormulaC20H23N3O
  • Average mass321.416 Da
  • Monoisotopic mass321.184113 Da
  • ChemSpider ID24604704

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(2S,3S)-2,3-Dimethyl-1-aziridinyl][(8β)-6-methyl-9,10-didehydroergolin-8-yl]methanon [German] [ACD/IUPAC Name]
[(2S,3S)-2,3-Dimethyl-1-aziridinyl][(8β)-6-methyl-9,10-didehydroergolin-8-yl]methanone [ACD/IUPAC Name]
[(2S,3S)-2,3-Diméthyl-1-aziridinyl][(8β)-6-méthyl-9,10-didéhydroergolin-8-yl]méthanone [French] [ACD/IUPAC Name]
Methanone, [(8β)-9,10-didehydro-6-methylergolin-8-yl][(2S,3S)-2,3-dimethyl-1-aziridinyl]- [ACD/Index Name]
(2,4-Dimethyl-azetidin-1-yl)-(7-methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinolin-9-yl)-methanone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 555.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 290.0±30.1 °C
Index of Refraction: 1.692
Molar Refractivity: 95.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.95
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 33.32
ACD/KOC (pH 7.4): 320.40
Polar Surface Area: 39 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 248.5±5.0 cm3

Click to predict properties on the Chemicalize site


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