ChemSpider 2D Image | Methyl (5xi)-ibogamine-18-carboxylate | C21H26N2O2

Methyl (5ξ)-ibogamine-18-carboxylate

  • Molecular FormulaC21H26N2O2
  • Average mass338.443 Da
  • Monoisotopic mass338.199432 Da
  • ChemSpider ID22906476

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(5ξ)-Ibogamine-18-carboxylate de méthyle [French] [ACD/IUPAC Name]
Ibogamine-18-carboxylic acid, methyl ester, (5ξ)- [ACD/Index Name]
Methyl (5ξ)-ibogamine-18-carboxylate [ACD/IUPAC Name]
Methyl-(5ξ)-ibogamin-18-carboxylat [German] [ACD/IUPAC Name]
(6S,7S)-methyl 7-ethyl-6,6a,7,8,9,10,12,13-octahydro-5H-6,9-methanopyrido[1',2':1,2]azepino[4,5-b]indole-6-carboxylate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 488.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 249.0±28.7 °C
    Index of Refraction: 1.643
    Molar Refractivity: 98.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 1.76
    ACD/KOC (pH 5.5): 10.33
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 89.13
    ACD/KOC (pH 7.4): 524.40
    Polar Surface Area: 45 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 56.4±5.0 dyne/cm
    Molar Volume: 271.0±5.0 cm3

    Click to predict properties on the Chemicalize site


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