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ChemSpider 2D Image | Gabapentin | C9H17NO2

Gabapentin

  • Molecular FormulaC9H17NO2
  • Average mass171.237 Da
  • Monoisotopic mass171.125931 Da
  • ChemSpider ID3328

More details:



Featured data source



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

[1-(Aminomethyl)cyclohexyl]acetic acid [ACD/IUPAC Name]
[1-(Aminomethyl)cyclohexyl]essigsäure [German] [ACD/IUPAC Name]
1-(aminomethyl)cyclohexaneacetic acid
1-(Aminomethyl)-cyclohexaneacetic acid
2-(1-(aminomethyl)cyclohexyl)acetic acid
2-[(aminomethyl)cyclohexyl]acetic acid
2-[1-(aminomethyl)cyclohexyl]acetic acid
262-076-3 [EINECS]
60142-96-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GOE 3450 [DBID]
Gouml 3450 [DBID]
BRN 2359739 [DBID]
CCRIS 7210 [DBID]
CI 945 [DBID]
CI-945 [DBID]
D00332 [DBID]
DDS-2003 [DBID]
EPA Pesticide Chemical Code 079011 [DBID]
EU-0100582 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1301
      61 36/37/38 LKT Labs [G0106]
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1301
      H315 H319 H335 H360 LKT Labs [G0106]
      IRRITANT Matrix Scientific 047892
      no pictogram Axon Medchem 1301
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1301
      Sold for research purposes under agreement from Pfizer Inc. Tocris Bioscience 806
      T Abblis Chemicals AB1000455
      T LKT Labs [G0106]
      Warning Axon Medchem 1301
    • Target Organs:

      Adenosine receptor agonist; Calcium Channel inhibitor TargetMol T0702
    • Drug Status:

      approved BIONET-Key Organics KS-1064
    • Bio Activity:

      Adenosine receptor ;Calcium Channel;BCAT TargetMol T0702
      Anticonvulsant with several possible mechanisms of action. Increases GABA in the brain and binds to a novel site associated with voltage-sensitive Ca2+ channels. Prevents neuronal death and is antinoc iceptive and anxiolytic. Tocris Bioscience 0806
      Anticonvulsant with several possible mechanisms of action. Increases GABA in the brain and binds to a novel site associated with voltage-sensitive Ca2+ channels. Prevents neuronal death and is antinociceptive and anxiolytic. Tocris Bioscience 806
      Anticonvulsant. Increases brain GABA Tocris Bioscience 0806, 806
      Calcium Channel MedChem Express HY-A0057
      CNS depressant; Zerenex Molecular [ZBioX-0040]
      GABAA and A-rho Receptors Tocris Bioscience 806
      Gabapentin (Neurontin) is a pharmaceutical drug, specifically a GABA analog. MedChem Express http://www.medchemexpress.com/nifuratel.html, HY-A0057
      Ion Channels Tocris Bioscience 806
      Ligand-gated Ion Channels Tocris Bioscience 806
      Membrane Tranporter/Ion Channel MedChem Express HY-A0057
      Membrane Tranporter/Ion Channel; MedChem Express HY-A0057
      Membrane Transporter/Ion Channel;GPCR/G Protein TargetMol T0702
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 314.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.1±6.0 kJ/mol
Flash Point: 144.0±20.4 °C
Index of Refraction: 1.489
Molar Refractivity: 46.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): -1.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 161.8±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) =  -1.37
    Log Kow (Exper. database match) =  -1.10
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-010  (Modified Grain method)
    Subcooled liquid VP: 3.5E-007 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):  4491
       log Kow used: -1.10 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1069e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-010  atm-m3/mole
   Group Method:   9.30E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.475E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.10  (exp database)
  Log Kaw used:  -8.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7086
   Biowin2 (Non-Linear Model)     :   0.6472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9977  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8761  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6822
   Biowin6 (MITI Non-Linear Model):   0.7053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3178
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.67E-005 Pa (3.5E-007 mm Hg)
  Log Koa (Koawin est  ): 7.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0643 
       Octanol/air (Koa) model:  2.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.699 
       Mackay model           :  0.837 
       Octanol/air (Koa) model:  0.000211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1309 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.198 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.768 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.96
      Log Koc:  1.771 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.10 (expkow database)

 Volatilization from Water:
    Henry LC:  9.3E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.238E+007  hours   (3.433E+006 days)
    Half-Life from Model Lake : 8.987E+008  hours   (3.745E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00148         6.4          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 578 hr




                    

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