ChemSpider 2D Image | 3-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]propanoic acid | C13H23NO2S

3-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]propanoic acid

  • Molecular FormulaC13H23NO2S
  • Average mass257.392 Da
  • Monoisotopic mass257.144958 Da
  • ChemSpider ID28943439

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-{[(1R,9aR)-Octahydro-2H-chinolizin-1-ylmethyl]sulfanyl}propansäure [German] [ACD/IUPAC Name]
Acide 3-{[(1R,9aR)-octahydro-2H-quinolizin-1-ylméthyl]sulfanyl}propanoïque [French] [ACD/IUPAC Name]
1380578-38-0 [RN]
3-((((1R,9aR)-octahydro-1H-quinolizin-1-yl)methyl)thio)propanoic acid
3-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]propanoic acid
3-{[(1R,9aR)-Octahydro-2H-quinolizin-1-ylmethyl]sulfanyl}propanoic acid [ACD/IUPAC Name]
Propanoic acid, 3-[[[(1R,9aR)-octahydro-2H-quinolizin-1-yl]methyl]thio]- [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: 411.9±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±6.0 kJ/mol
    Flash Point: 202.9±21.8 °C
    Index of Refraction: 1.559
    Molar Refractivity: 71.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 0.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.72
    ACD/LogD (pH 7.4): 0.40
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.85
    Polar Surface Area: 66 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 49.4±5.0 dyne/cm
    Molar Volume: 222.0±5.0 cm3

    Click to predict properties on the Chemicalize site


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