ChemSpider 2D Image | Methyl (2alpha,18beta)-3,4-didehydroibogamine-18-carboxylate | C21H24N2O2

Methyl (2α,18β)-3,4-didehydroibogamine-18-carboxylate

  • Molecular FormulaC21H24N2O2
  • Average mass336.427 Da
  • Monoisotopic mass336.183777 Da
  • ChemSpider ID29004140

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2α,18β)-3,4-Didéhydroibogamine-18-carboxylate de méthyle [French] [ACD/IUPAC Name]
Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (2α,18β)- [ACD/Index Name]
Methyl (2α,18β)-3,4-didehydroibogamine-18-carboxylate [ACD/IUPAC Name]
Methyl-(2α,18β)-3,4-didehydroibogamin-18-carboxylat [German] [ACD/IUPAC Name]
2468-21-5 [RN]
Methyl (1R,15R,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 491.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 251.1±28.7 °C
Index of Refraction: 1.663
Molar Refractivity: 97.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 12.25
ACD/KOC (pH 5.5): 68.53
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 376.06
ACD/KOC (pH 7.4): 2104.21
Polar Surface Area: 45 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 263.5±5.0 cm3

Click to predict properties on the Chemicalize site


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