ChemSpider 2D Image | Talampanel | C19H19N3O3

Talampanel

  • Molecular FormulaC19H19N3O3
  • Average mass337.372 Da
  • Monoisotopic mass337.142639 Da
  • ChemSpider ID144217

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(-)-Talampanel
(R)-(-)-1-(4-Aminophenyl)-3-acetyl-4-methyl-7,8-methylenedioxy-3,4-dihydro-5H-2,3-benzodiazepine
(R)-7-Acetyl-5-(p-aminophenyl)-8,9-dihydro-8-methyl-7H-1,3-dioxolo[4,5-h][2,3]benzodiazepine
1-[(8R)-5-(4-Aminophenyl)-8-methyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanon [German] [ACD/IUPAC Name]
1-[(8R)-5-(4-Aminophenyl)-8-methyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone [ACD/IUPAC Name]
1-[(8R)-5-(4-Aminophényl)-8-méthyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazépin-7-yl]éthanone [French] [ACD/IUPAC Name]
161832-65-1 [RN]
CVS43XG1L5
Ethanone, 1-[(8R)-5-(4-aminophenyl)-8,9-dihydro-8-methyl-7H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-7-yl]- [ACD/Index Name]
LY300164
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7820 [DBID]
GYKI 53773 [DBID]
LY 300164 [DBID]
C13670 [DBID]
D02696 [DBID]
GYKI-53773 [DBID]
IDR-53773 [DBID]
LY-300164 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Glutamate (Ionotropic) Receptors Tocris Bioscience 5032
      Ion Channels Tocris Bioscience 5032
      Ligand-gated Ion Channels Tocris Bioscience 5032
      Non-competitive AMPA/kainate antagonist Tocris Bioscience 5032
      Non-competitive AMPA/kainate receptor antagonist that displays 2.3-3-fold more potent activity than GYKI 52466 (Cat. No. 1454). Potentiates the anticonvulsive activity of antiepileptic drugs in animal models of seizures. Orally active. Tocris Bioscience 5032
      Non-competitive AMPA/kainate receptor antagonist that displays 2.3-3-fold more potent activity than GYKI 52466 (Cat. No. 1454). Potentiates the anticonvulsive activity of antiepileptic drugs in animal models of seizures. Orally active. Tocris Bioscience 5032

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

Density: 1.4±0.1 g/cm3
Boiling Point: 528.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.7±32.9 °C
Index of Refraction: 1.675
Molar Refractivity: 92.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.03
ACD/KOC (pH 5.5): 274.37
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.38
ACD/KOC (pH 7.4): 279.59
Polar Surface Area: 77 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 245.2±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-010  (Modified Grain method)
    Subcooled liquid VP: 1.77E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  171.2
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9276 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.201E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -14.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6717
   Biowin2 (Non-Linear Model)     :   0.7997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1276  (months      )
   Biowin4 (Primary Survey Model) :   3.3383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0322
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0198
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.36E-006 Pa (1.77E-008 mm Hg)
  Log Koa (Koawin est  ): 16.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27 
       Octanol/air (Koa) model:  4.29E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.9789 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.044E+004
      Log Koc:  4.019 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.774 (BCF = 5.939)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.433E+012  hours   (3.931E+011 days)
    Half-Life from Model Lake : 1.029E+014  hours   (4.288E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.23e-008       1.21         1000       
   Water     25.1            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.81e+003 hr

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