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ChemSpider 2D Image | gamma-Aminobutyric acid | C4H9NO2

γ-Aminobutyric acid

  • Molecular FormulaC4H9NO2
  • Average mass103.120 Da
  • Monoisotopic mass103.063332 Da
  • ChemSpider ID116

More details:



Featured data source



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

γ-Aminobutyric acid [JAN] [Wiki]
200-258-6 [EINECS]
4-Aminobutanoic acid [ACD/IUPAC Name]
4-Aminobutansäure [German] [ACD/IUPAC Name]
4-Aminobutyric acid
56-12-2 [RN]
Acide 4-aminobutanoïque [French] [ACD/IUPAC Name]
Acide amino-4- butyrique [French]
Butanoic acid, 4-amino- [ACD/Index Name]
GABA
More...

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

2ACZ6IPC6I [DBID]
906818 [Beilstein] [DBID]
CHEBI:16865 [DBID]
ES6300000 [DBID]
MFCD00008226 [DBID]
A2129_SIGMA [DBID]
A-5290 [DBID]
A5835_SIGMA [DBID]
A7463_SIGMA [DBID]
AI3-26812 [DBID]
More...
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      195 °C (Decomposes) SynQuest
      195 °C (Decomposes, Literature) Indofine [020706]
      195 °C (Decomposes) Alfa Aesar
      202 °C (Decomposes) LKT Labs [G0048]
      195 °C (Decomposes) Alfa Aesar A11016
      195 °C (Decomposes) SynQuest 62725,
      195 °C (Decomposes) Oakwood 005047
      195 °C (Decomposes, Literature) Indofine [020706] , [020706] , [04-250]
      64 °C Indofine [020706] , [04-250]
      203 °C FooDB FDB008937
      195 °C (Decomposes) SynQuest 62725, 4157-1-X2
      195 °C (Decomposes) Sigma-Aldrich SIAL-03835
    • Experimental LogP:

      -0.641 Vitas-M STK301748
      -0.668 LabNetwork LN00174731
    • Experimental Solubility:

      H2O: 1 M at 20 ?C, clear, colorless Indofine [020706] , [04-250]
      H2O: 1 M at 20 °C, clear, colorless Indofine [020706]
      Soluble in water. Practically insoluble in other solvents. LKT Labs [G0048]
      Soluble to 100 mM in water Tocris Bioscience 0344, 344
  • Miscellaneous
    • Appearance:

      White, powdery solid; Savoury, meat-like aroma Food and Agriculture Organization of the United Nations 4-Aminobutyric acid
    • Toxicity:

      Organic Compound; Amine; Food Toxin; Metabolite; Animal Toxin; Natural Compound Toxin, Toxin-Target Database T3D4250
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A11016
      H315 H319 H335 LKT Labs [G0048]
      IRRITANT Matrix Scientific 074930
      Irritant SynQuest 4157-1-X2, 62725
      None LKT Labs [G0048]
      R36/37/38 LKT Labs [G0048]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A11016
      Xi LKT Labs [G0048]
    • Target Organs:

      GABAR agonist TargetMol T0508
    • Chemical Class:

      A <locant>gamma</locant>-amino acid that is butanoic acid with the amino substituent located at C-4. ChEBI CHEBI:16865, CHEBI:59888
      A gamma-amino acid that is butanoic acid with the amino substituent located at C-4. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16865
      Zwitterionic form of <locant>gamma</locant>-aminobutyric acid having an anionic carboxy group and a protonated amino group. ChEBI CHEBI:16865, CHEBI:59888
      Zwitterionic form of gamma-aminobutyric acid having an anionic carboxy group and a protonated amino group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59888
    • Drug Status:

      JAN Microsource [01500678]
    • Compound Source:

      widely distributed in higher plants Microsource [01500678]
    • Bio Activity:

      <p>Main endogenous inhibitory neurotransmitter. Activates ionotropic GABA<sub>A</sub> and GABA<sub>A</sub>-&rho; receptors and metabotropic GABA<sub>B</sub> receptors. Also induces &alpha;-cell-mediated &beta;-like endocrine cell neogenesis in vivo.</p> Hello Bio [HB0882]
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB0882]
      Cell process/Stem cells/Differentiation Hello Bio [HB0882]
      Endogenous agonist Tocris Bioscience 0344, 344
      Endogenous inhibitory neurotransmitter Hello Bio [HB0882]
      Endogenous inhibitory neurotransmitter. Caged RuBi GABA is also available (Cat. No. 3400). Tocris Bioscience 0344, 344
      GABA TargetMol T0508
      GABAA and A-rho Receptors Tocris Bioscience 344
      Ion Channels Tocris Bioscience 344
      Ion channels/Ligand-gated ion channel/GABA<sub>A</sub> Hello Bio [HB0882]
      Ligand-gated Ion Channels Tocris Bioscience 344
      Neuroscience TargetMol T0508
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 248.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.4±6.0 kJ/mol
Flash Point: 103.8±22.6 °C
Index of Refraction: 1.465
Molar Refractivity: 25.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.64
ACD/LogD (pH 5.5): -3.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 92.9±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) =  -3.60
    Log Kow (Exper. database match) =  -3.17
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-007  (Modified Grain method)
    MP  (exp database):  203 dec deg C
    Subcooled liquid VP: 8.85E-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):  4.964e+005
       log Kow used: -3.17 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.3e+006 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1300000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.93E-011  atm-m3/mole
   Group Method:   1.20E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.171E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.17  (exp database)
  Log Kaw used:  -8.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9250
   Biowin2 (Non-Linear Model)     :   0.9643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3603  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1278  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7681
   Biowin6 (MITI Non-Linear Model):   0.8439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2781
 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):  0.00118 Pa (8.85E-006 mm Hg)
  Log Koa (Koawin est  ): 5.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00254 
       Octanol/air (Koa) model:  4.09E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0841 
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  3.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4787 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.723 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.068
      Log Koc:  0.487 

 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: -3.17 (expkow database)

 Volatilization from Water:
    Henry LC:  1.2E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.955E+007  hours   (2.064E+006 days)
    Half-Life from Model Lake : 5.405E+008  hours   (2.252E+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       0.000436        7.44         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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