ChemSpider 2D Image | Ampalex | C14H15N3O

Ampalex

  • Molecular FormulaC14H15N3O
  • Average mass241.288 Da
  • Monoisotopic mass241.121506 Da
  • ChemSpider ID130635

More details:






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

1-(quinoxalin-6-ylcarbonyl)piperidine
154235-83-3 [RN]
1-Piperidinyl(6-quinoxalinyl)methanone [ACD/IUPAC Name]
1-Pipéridinyl(6-quinoxalinyl)méthanone [French] [ACD/IUPAC Name]
6-Chinoxalinyl(1-piperidinyl)methanon [German] [ACD/IUPAC Name]
Ampalex [Wiki]
CX516
Methanone, 1-piperidinyl-6-quinoxalinyl- [ACD/Index Name]
piperidin-1-yl(quinoxalin-6-yl)methanone
Z5QU38B4V9
More...

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

BDP 12 [DBID]
C13675 [DBID]
CCRIS 4693 [DBID]
CX 516 [DBID]
CX-516 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-27329]
    • Safety:

      20/21/22 Novochemy [NC-27329]
      20/21/36/37/39 Novochemy [NC-27329]
      GHS07; GHS09 Novochemy [NC-27329]
      H332; H403 Novochemy [NC-27329]
      P301+P310; P337+P313 Novochemy [NC-27329]
      Warning Novochemy [NC-27329]
      Xn Novochemy [NC-27329]
    • Target Organs:

      AMPAR modulator TargetMol T1884
    • Bio Activity:

      AMPA receptor TargetMol T1884
      Ampalex (Ampakine CX516; CX516; BDP 12) is an ampakine and nootropic that acts as an AMPA receptor positive allosteric modulator as a treatment for Alzheimer's disease, schizophrenia and mild cognitiv e impairment (MCI). MedChem Express http://www.medchemexpress.com/ly451395.html
      Ampalex (Ampakine CX516; CX516; BDP 12) is an ampakine and nootropic that acts as an AMPA receptor positive allosteric modulator as a treatment for Alzheimer's disease, schizophrenia and mild cognitive impairment (MCI). MedChem Express HY-10933
      Ampalex (Ampakine CX516; CX516; BDP 12) is an ampakine and nootropic that acts as an AMPA receptor positive allosteric modulator as a treatment for Alzheimer's disease, schizophrenia and mild cognitive impairment (MCI). ;IC50 value: ;Target: AMPA receptorAmpalex ameliorates functional deficits in AMPA receptors in a hippocampal slice model of protein accumulation. Researches suggest that AMPA receptors may be potential pharmaceutical targets for the treatment of neurodegenerative diseases, and highlights AMPAkines, in particular, as possible therapeutic agents. MedChem Express HY-10933
      AMPAR MedChem Express HY-10933
      Membrane Transporter/Ion Channel MedChem Express HY-10933
      Membrane Transporter/Ion Channel; Neuronal Signaling; MedChem Express HY-10933
      Neuroscience TargetMol T1884

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 433.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.8±23.2 °C
Index of Refraction: 1.640
Molar Refractivity: 70.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.57
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 7.20
ACD/KOC (pH 5.5): 142.95
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 7.20
ACD/KOC (pH 7.4): 142.95
Polar Surface Area: 46 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 195.1±3.0 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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-007  (Modified Grain method)
    Subcooled liquid VP: 7.83E-006 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):  2435
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5938 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.198E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -10.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8428
   Biowin2 (Non-Linear Model)     :   0.9067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6117  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2606
   Biowin6 (MITI Non-Linear Model):   0.1454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8090
 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):  0.00104 Pa (7.83E-006 mm Hg)
  Log Koa (Koawin est  ): 11.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00287 
       Octanol/air (Koa) model:  0.167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.094 
       Mackay model           :  0.187 
       Octanol/air (Koa) model:  0.931 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.4827 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.14 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  817
      Log Koc:  2.912 

 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 = 0.234 (BCF = 1.712)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.563E+009  hours   (6.511E+007 days)
    Half-Life from Model Lake : 1.705E+010  hours   (7.103E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       8.15e-006       8.42         1000       
   Water     37.9            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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