ChemSpider 2D Image | (R)-p-Isothiocyanatobenzoylecgonine methyl ester | C18H20N2O4S

(R)-p-Isothiocyanatobenzoylecgonine methyl ester

  • Molecular FormulaC18H20N2O4S
  • Average mass360.427 Da
  • Monoisotopic mass360.114380 Da
  • ChemSpider ID26286894
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R,2R,3S,5S)-3-[(4-Isothiocyanatobenzoyl)oxy]-8-méthyl-8-azabicyclo[3.2.1]octane-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
(R)-p-Isothiocyanatobenzoylecgonine methyl ester [Wiki]
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-[(4-isothiocyanatobenzoyl)oxy]-8-methyl-, methyl ester, (1R,2R,3S,5S)- [ACD/Index Name]
Methyl (1R,2R,3S,5S)-3-[(4-isothiocyanatobenzoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate [ACD/IUPAC Name]
Methyl-(1R,2R,3S,5S)-3-[(4-isothiocyanatobenzoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-carboxylat [German] [ACD/IUPAC Name]
p-ISOCOC

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 485.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.3±28.7 °C
Index of Refraction: 1.642
Molar Refractivity: 96.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 1.44
ACD/KOC (pH 5.5): 7.05
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 50.06
ACD/KOC (pH 7.4): 245.34
Polar Surface Area: 100 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 266.8±7.0 cm3

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