ChemSpider 2D Image | Aniracetam | C12H13NO3

Aniracetam

  • Molecular FormulaC12H13NO3
  • Average mass219.236 Da
  • Monoisotopic mass219.089539 Da
  • ChemSpider ID2111

More details:



Featured data source



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

1-(4-Methoxybenzoyl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-(4-Methoxybenzoyl)-2-pyrrolidinone [ACD/IUPAC Name]
1-(4-Méthoxybenzoyl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-(4-Methoxybenzoyl)pyrrolidin-2-one
1-(p-Methoxybenzoyl)-2-pyrrolidinon [German]
1-[(4-Methoxyphenyl)carbonyl]pyrrolidin-2-on
1-[(4-Methoxyphenyl)carbonyl]pyrrolidin-2-one
2-Pyrrolidinone, 1-(4-methoxybenzoyl)- [ACD/Index Name]
Aniracetam [Wiki]
[72432-10-1]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A9950_SIGMA [DBID]
BRN 4807205 [DBID]
C13355 [DBID]
D01883 [DBID]
DivK1c_000403 [DBID]
EU-0100115 [DBID]
KBio1_000403 [DBID]
KBio2_001822 [DBID]
KBio2_004390 [DBID]
KBio2_006958 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      AMPAR modulators;5-HT receptor antagonist ;Dopamine Receptor antagonist;Glutamate receptor TargetMol T0333
    • Compound Source:

      synthetic Microsource [01503078]
    • Bio Activity:

      AMPAR MedChem Express HY-10932
      AMPAR ;5-HT receptor ;Dopamine receptor;Glutamate receptor TargetMol T0333
      AMPAR nAChR MedChem Express HY-10932
      Aniracetam(Ro 13-5057) is a nootropics and neuroprotective drug, which is selectively modulates the AMPA receptor and nAChR. MedChem Express
      Aniracetam(Ro 13-5057) is a nootropics and neuroprotective drug, which is selectively modulates the AMPA receptor and nAChR.; Target: AMPA; nAChR; Aniracetam is an ampakine and nootropic of the racetam chemical class purported to be considerably more potent than piracetam. MedChem Express HY-10932
      Aniracetam(Ro 13-5057) is a nootropics and neuroprotective drug, which is selectively modulates the AMPA receptor and nAChR.;Target: AMPA; nAChRAniracetam is an ampakine and nootropic of the racetam chemical class purported to be considerably more potent than piracetam. It selectively modulates the AMPA receptor. It is lipid soluble and has possible cognition enhancing effects. It has been tested in animals extensively, Alzheimer's patients and temporarily-impaired healthy subjects. It has shown potential as an anxiolytic in three clinical animal models [1].Administration of aniracetam for 10 days (post-natal days (PND) 18-27), at a dose of 50 mg/kg reversed cognitive deficits in both rat genders, indicated by a significant increase in the number of avoidances and the number of 'good learners'. After the termination of the nootropic treatment, a significant increase in both amplitude and frequency of AMPA receptor-mediated mEPSCs in hippocampal CA-1 pyramidal cells was observed [ MedChem Express HY-10932
      Antidepressive agent; Zerenex Molecular [ZBioX-0319]
      Desensitization inhibitor (AMPA > kainate) Tocris Bioscience 0867, 867
      Glutamate (Ionotropic) Receptors Tocris Bioscience 867
      Ion Channels Tocris Bioscience 867
      Ligand-gated Ion Channels Tocris Bioscience 867
      Membrane Tranporter/Ion Channel MedChem Express HY-10932
      Membrane Tranporter/Ion Channel; Neuronal Signaling; MedChem Express HY-10932
      Neuroscience TargetMol T0333
      Nootropic, with modulatory actions through allosteric potentiation of AMPA specific receptors, reduction of glutamate receptor desensitization and potentiation of metabotropic glutamate receptor activ ity. Anxiolytic following systemic administration. Tocris Bioscience 0867
      Nootropic, with modulatory actions through allosteric potentiation of AMPA specific receptors, reduction of glutamate receptor desensitization and potentiation of metabotropic glutamate receptor activity. Anxiolytic following systemic administration. Tocris Bioscience 867
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 399.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 195.5±25.7 °C
Index of Refraction: 1.574
Molar Refractivity: 58.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.46
ACD/KOC (pH 5.5): 45.51
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 45.51
Polar Surface Area: 47 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 177.3±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-007  (Modified Grain method)
    Subcooled liquid VP: 6.66E-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):  2437
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  950.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.65E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.137E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -7.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7751
   Biowin2 (Non-Linear Model)     :   0.8951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6566  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6085  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3476
   Biowin6 (MITI Non-Linear Model):   0.2190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1928
 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):  0.000888 Pa (6.66E-006 mm Hg)
  Log Koa (Koawin est  ): 8.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00338 
       Octanol/air (Koa) model:  0.000155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.213 
       Octanol/air (Koa) model:  0.0123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8659 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.04
      Log Koc:  1.950 

 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 = 0.340 (BCF = 2.19)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.65E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.002E+006  hours   (4.176E+004 days)
    Half-Life from Model Lake : 1.093E+007  hours   (4.556E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0116          6.13         1000       
   Water     35.9            900          1000       
   Soil      64              1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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