ChemSpider 2D Image | MFCD00278773 | C17H18D3NO4

MFCD00278773

  • Molecular FormulaC17H18D3NO4
  • Average mass306.371 Da
  • Monoisotopic mass306.165894 Da
  • ChemSpider ID17345103

  • defined stereocentres - 2 of 4 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2R,3S)-3-(Benzoyloxy)-8-(2H3)méthyl-8-azabicyclo[3.2.1]octane-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
1217525-11-5 [RN]
65266-73-1 [RN]
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-(methyl-d3)-, methyl ester, (2R,3S)- [ACD/Index Name]
Methyl (2R,3S)-3-(benzoyloxy)-8-(2H3)methyl-8-azabicyclo[3.2.1]octane-2-carboxylate [ACD/IUPAC Name]
Methyl-(2R,3S)-3-(benzoyloxy)-8-(2H3)methyl-8-azabicyclo[3.2.1]octan-2-carboxylat [German] [ACD/IUPAC Name]
MFCD00278773
3-Benzoyloxy-8-(methyl-d3)-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester
Cocaine-d3
Ecgonine methyl-d3 ester benzoate

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

610143_ALDRICH [DBID]
C3547_SIGMA [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 395.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 192.8±27.9 °C
Index of Refraction: 1.568
Molar Refractivity: 81.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 2.09
ACD/KOC (pH 7.4): 21.16
Polar Surface Area: 56 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 248.1±5.0 cm3

Click to predict properties on the Chemicalize site


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