ChemSpider 2D Image | (3S,11bS)-deutetrabenazine | C19H21D6NO3

(3S,11bS)-deutetrabenazine

  • Molecular FormulaC19H21D6NO3
  • Average mass323.460 Da
  • Monoisotopic mass323.236755 Da
  • ChemSpider ID32700662
  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope


More details:






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

(3S,11bS)-deutetrabenazine
(3S,11bS)-3-Isobutyl-9,10-bis[(2H3)methyloxy]-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isochinolin-2-on [German] [ACD/IUPAC Name]
(3S,11bS)-3-Isobutyl-9,10-bis[(2H3)méthyloxy]-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinoléin-2-one [French] [ACD/IUPAC Name]
(3S,11bS)-3-Isobutyl-9,10-bis[(2H3)methyloxy]-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one [ACD/IUPAC Name]
(S,S)-deutetrabenazine
10069
1392826-25-3 [RN]
2H-Benzo[a]quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-9,10-bis(methyl-d3-oxy)-3-(2-methylpropyl)-, (3S,11bS)- [ACD/Index Name]
deutetrabenazina [Spanish] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 448.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 225.3±28.7 °C
Index of Refraction: 1.554
Molar Refractivity: 90.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 15.14
ACD/KOC (pH 5.5): 126.72
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 135.32
ACD/KOC (pH 7.4): 1132.31
Polar Surface Area: 39 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 281.6±5.0 cm3

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