ChemSpider 2D Image | MFCD00058542 | C16H16D3NO4

MFCD00058542

  • Molecular FormulaC16H16D3NO4
  • Average mass292.345 Da
  • Monoisotopic mass292.150238 Da
  • ChemSpider ID32675191
  • defined stereocentres - 4 of 4 defined stereocentres

    Non-standard isotope - Non-standard isotope


More details:






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

(1R,2R,3S,5S)-3-(Benzoyloxy)-8-(2H3)methyl-8-azabicyclo[3.2.1]octan-2-carbonsäure [German] [ACD/IUPAC Name]
(1R,2R,3S,5S)-3-(Benzoyloxy)-8-(2H3)methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid [ACD/IUPAC Name]
115732-68-8 [RN]
200-659-6 [EINECS]
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-(methyl-d3)-, (1R,2R,3S,5S)- [ACD/Index Name]
Acide (1R,2R,3S,5S)-3-(benzoyloxy)-8-(2H3)méthyl-8-azabicyclo[3.2.1]octane-2-carboxylique [French] [ACD/IUPAC Name]
BENZOYLECGONINE-D3 SOLUTION
Benzoylecgonine-N-methyl-d3 solution
MFCD00058542
(1S,3S,4R,5R)-3-benzoyloxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-4-carboxylic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 442.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 221.4±28.7 °C
Index of Refraction: 1.599
Molar Refractivity: 76.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): -0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.32
ACD/LogD (pH 7.4): -0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.33
Polar Surface Area: 67 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 223.1±5.0 cm3

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