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Search term: SWAPELXGNLSFEZ-RBUKOAKNSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (2S,3R)-2-(3-Pyridinylmethyl)-1-azabicyclo[2.2.2]oct-3-yl (4-bromophenyl)carbamate | C20H22BrN3O2

(2S,3R)-2-(3-Pyridinylmethyl)-1-azabicyclo[2.2.2]oct-3-yl (4-bromophenyl)carbamate

  • Molecular FormulaC20H22BrN3O2
  • Average mass416.312 Da
  • Monoisotopic mass415.089539 Da
  • ChemSpider ID26366264

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3R)-2-(3-Pyridinylmethyl)-1-azabicyclo[2.2.2]oct-3-yl (4-bromophenyl)carbamate [ACD/IUPAC Name]
(2S,3R)-2-(3-Pyridinylmethyl)-1-azabicyclo[2.2.2]oct-3-yl-(4-bromphenyl)carbamat [German] [ACD/IUPAC Name]
(4-Bromophényl)carbamate de (2S,3R)-2-(3-pyridinylméthyl)-1-azabicyclo[2.2.2]oct-3-yle [French] [ACD/IUPAC Name]
852476-65-4 [RN]
Carbamic acid, N-(4-bromophenyl)-, (2S,3R)-2-(3-pyridinylmethyl)-1-azabicyclo[2.2.2]oct-3-yl ester [ACD/Index Name]
rel-(2R,3S)-2-(3-Pyridinylmethyl)-1-azabicyclo[2.2.2]oct-3-yl N-(4-bromophenyl)carbamate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 498.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.5±25.9 °C
Index of Refraction: 1.652
Molar Refractivity: 103.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.47
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 56.35
ACD/KOC (pH 7.4): 368.30
Polar Surface Area: 54 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 62.6±5.0 dyne/cm
Molar Volume: 284.3±5.0 cm3

Click to predict properties on the Chemicalize site


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