ChemSpider 2D Image | Diethyl [{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}(4-hydroxybutyl)amino]malonate | C21H36N2O6S

Diethyl [{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}(4-hydroxybutyl)amino]malonate

  • Molecular FormulaC21H36N2O6S
  • Average mass444.585 Da
  • Monoisotopic mass444.229401 Da
  • ChemSpider ID102746824

More details:

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

[{2-[({5-[(Diméthylamino)méthyl]-2-furyl}méthyl)sulfanyl]éthyl}(4-hydroxybutyl)amino]malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl [{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}(4-hydroxybutyl)amino]malonate [ACD/IUPAC Name]
Diethyl-[{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}(4-hydroxybutyl)amino]malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl](4-hydroxybutyl)amino]-, diethyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 530.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 274.7±30.1 °C
Index of Refraction: 1.526
Molar Refractivity: 118.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.13
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 10.97
ACD/KOC (pH 7.4): 100.50
Polar Surface Area: 118 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 385.8±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement