ChemSpider 2D Image | (+)-MCPG | C10H11NO4

(+)-MCPG

  • Molecular FormulaC10H11NO4
  • Average mass209.199 Da
  • Monoisotopic mass209.068802 Da
  • ChemSpider ID393737
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(+)-MCPG
(+)-α-methyl-4-carboxyphenylglycine
(S)-MCPG
(S)-α-methyl-4-carboxyphenylglycine
150145-89-4 [RN]
4-[(1S)-1-Amino-1-carboxyethyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(1S)-1-Amino-1-carboxyethyl]benzoic acid [ACD/IUPAC Name]
Acide 4-[(1S)-1-amino-1-carboxyéthyl]benzoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-amino-4-carboxy-α-methyl-, (αS)- [ACD/Index Name]
MFCD00216858
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:43876 [DBID]
Lopac-M-4796 [DBID]
M196_SIGMA [DBID]
NCGC00015676-01 [DBID]
NCGC00024542-01 [DBID]
NCGC00024543-01 [DBID]
Tocris-0336 [DBID]
Tocris-0337 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A non-proteinogenic <locant>alpha</locant>-amino acid that is alanine in which the <locant>alpha</locant>-hydrogen is replaced by a 4-carboxyphenyl group (the <stereo>S</stereo>-enantiomer). It is a n on-selective group I/group II metabotropic glutamate receptor (mGluR) antagonist. ChEBI CHEBI:43876
      A non-proteinogenic alpha-amino acid that is alanine in which the alpha-hydrogen is replaced by a 4-carboxyphenyl group (the S-enantiomer). It is a n; on-selective group I/group II metabotropic glutam ate receptor (mGluR) antagonist. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43876
      A non-proteinogenic alpha-amino acid that is alanine in which the alpha-hydrogen is replaced by a 4-carboxyphenyl group (the S-enantiomer). It is a non-selective group I/group II metabotropic glutamat e receptor (mGluR) antagonist. ChEBI CHEBI:43876
    • Bio Activity:

      <p>Non-selective group I and II mGluR antagonist. Water soluble sodium salt.</p> <p>Active enantiomer of&nbsp;<a href="rsmcpg.html" title="RS MCPG | Hello Bio" target="_self">(R,S)-MCPG</a>.</p> <p><br />Displays slight activity at mGlu<sub>8</sub> receptor but none at mGlu<sub>4</sub> receptor.</p> <p>Inhibits MF-LTP (mossy fiber long term potentiation) and blocks induction of LTP in CA1 of rat hippocampus. </p> <p><br />Water soluble <a href="/rs-mcpg-sodium-salt.html" title="RS MCPG sodium salt | Hello Bio" target="_self">(R,S)-MCPG sodium salt</a> and <a href="/smcpg-sodium-salt.html" title="(S)-MCPG sodium salt | mGlu antagonist| Hello Bio" target="_self">(S)-MCPG sodium salt</a> also available.</p> Hello Bio HB0056
      <p>Non-selective group I and II mGluR antagonist. Water soluble sodium salt.</p> <p>Active enantiomer of&nbsp;<a href=rsmcpg.html title=RS MCPG | Hello Bio target=_self>(R,S)-MCPG</a>.</p> <p><br />Displays slight activity at mGlu<sub>8</sub> receptor but none at mGlu<sub>4</sub> receptor.</p> <p>Inhibits MF-LTP (mossy fiber long term potentiation) and blocks induction of LTP in CA1 of rat hippocampus. </p> <p><br />Water soluble <a href=/rs-mcpg-sodium-salt.html title=RS MCPG sodium salt | Hello Bio target=_self>(R,S)-MCPG sodium salt</a> and <a href=/smcpg-sodium-salt.html title=(S)-MCPG sodium salt | mGlu antagonist| Hello Bio target=_self>(S)-MCPG sodium salt</a> also available.</p> Hello Bio HB0056
      7-TM Receptors Tocris Bioscience 337
      Active isomer of (RS)-MCPG (Cat. No. 0336). Non-selective group I/group II metabotropic glutamate receptor antagonist. Also available as part of the Group I mGlu Receptor Tocriset?, Group II mGlu Receptor Tocriset? and Mixed mGlu Receptor Tocriset?. Tocris Bioscience 337
      Active isomer of (RS)-MCPG (Cat. No. 0336). Non-selective group I/group II metabotropic glutamate receptor antagonist. Also available as part of the Group I mGlu Receptor Tocriset™, Group II mGlu Rece ptor Tocriset™ and Mixed mGlu Receptor Tocriset™. Tocris Bioscience 0337
      Active isomer of (RS)-MCPG. Non-selective group I/group II metabotropic glutamate receptor antagonist. Available as part of the Group I mGlu Receptor Tocriset?, Group II mGlu Receptor Tocriset? and Mixed mGlu Receptor Tocriset?. Racemate also available. Tocris Bioscience 337
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB0056
      Glutamate (Metabotropic) Group I Receptors Tocris Bioscience 337
      Glutamate (Metabotropic) Receptors Tocris Bioscience 337
      Non-selective group I/II mGluR antagonist Hello Bio HB0056
      Non-selective mGlu antagonist. Active isomer of Cat. No. 0336 Tocris Bioscience 0337, 337
      Receptors & Transporters/G protein coupled receptors/Metabotropic glutamate/Group II (mGlu<sub>3</sub>, mGlu<sub>2</sub>) Hello Bio HB0056

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

Density: 1.4±0.1 g/cm3
Boiling Point: 425.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 211.0±27.3 °C
Index of Refraction: 1.608
Molar Refractivity: 52.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): -2.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 65.8±3.0 dyne/cm
Molar Volume: 150.4±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) =  -1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-009  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  5653
       log Kow used: -1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4010.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.278E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.44  (KowWin est)
  Log Kaw used:  -13.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8674
   Biowin2 (Non-Linear Model)     :   0.9235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0017  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8291  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7821
   Biowin6 (MITI Non-Linear Model):   0.6638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6702
 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):  0.000239 Pa (1.79E-006 mm Hg)
  Log Koa (Koawin est  ): 11.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  0.0902 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.312 
       Mackay model           :  0.501 
       Octanol/air (Koa) model:  0.878 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7979 E-12 cm3/molecule-sec
      Half-Life =     0.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.393 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.407 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  246.6
      Log Koc:  2.392 

 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: -1.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.499E+011  hours   (1.458E+010 days)
    Half-Life from Model Lake : 3.817E+012  hours   (1.591E+011 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       1.2e-007        10.8         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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