ChemSpider 2D Image | UBP-302 | C15H15N3O6

UBP-302

  • Molecular FormulaC15H15N3O6
  • Average mass333.296 Da
  • Monoisotopic mass333.096100 Da
  • ChemSpider ID4925720
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1(2H)-Pyrimidinepropanoic acid, α-amino-3-[(2-carboxyphenyl)methyl]-3,4-dihydro-2,4-dioxo-, (αS)- [ACD/Index Name]
2-({3-[(2S)-2-Amino-2-carboxyethyl]-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl}methyl)benzoesäure [German] [ACD/IUPAC Name]
2-({3-[(2S)-2-Amino-2-carboxyethyl]-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl}methyl)benzoic acid [ACD/IUPAC Name]
745055-91-8 [RN]
Acide 2-({3-[(2S)-2-amino-2-carboxyéthyl]-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl}méthyl)benzoïque [French] [ACD/IUPAC Name]
UBP-302 [Wiki]
(S)-1-(2-Amino-2-carboxyethyl)-3-(2-carboxybenzyl)pyrimidine-2,4-dione
(S)-2-((3-(2-amino-2-carboxyethyl)-2,6-dioxo-2,3-dihydropyrimidin-1(6H)-yl)methyl)benzoic acid
[745055-91-8]
2-({3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}methyl)benzoic acid
More...

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

NCGC00025352-01 [DBID]
Tocris-2079 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      Soluble to 25 mM in 1eq. NaOH and to 20 mM in DMSO Tocris Bioscience 2079
      Soluble to 25 mM in 1eq. NaOH and to 20 mM in DMSO with gentle warming Tocris Bioscience 2079
      Soluble to 25 mM in 1eq. NaOH and to 50 mM in DMSO Tocris Bioscience 2079
  • Miscellaneous
    • Bio Activity:

      Glutamate (Ionotropic) Receptors Tocris Bioscience 2079
      Ion Channels Tocris Bioscience 2079
      Ligand-gated Ion Channels Tocris Bioscience 2079
      Potent and selective GLUK5 (GluR5)-subunit containing kainate receptor antagonist (apparent KD = 402 nM); active enantiomer of UBP 296 (Cat. No. 2078). Displays ~ 260-fold selectivity over AMPA recept ors, ~ 90-fold selectivity over recombinant human GLUK6- and GLUK2-containing kainate receptors and has little or no action at NMDA or group I mGlu receptors. Selectively blocks kainate receptor-media ted LTP induction in rat hippocampal mossy fibers. Also protects against soman-induced seizures and neuronal degeneration for up to 30 days when administered one hour after soman exposure. Tocris Bioscience 2079
      Potent and selective GLUK5 (GluR5)-subunit containing kainate receptor antagonist (apparent KD = 402 nM); active enantiomer of UBP 296 (Cat. No. 2078). Displays ~ 260-fold selectivity over AMPA receptors, ~ 90-fold selectivity over recombinant human GLUK6- and GLUK2-containing kainate receptors and has little or no action at NMDA or group I mGlu receptors. Selectively blocks kainate receptor-mediated LTP induction in rat hippocampal mossy fibers. Also protects against soman-induced seizures and neuronal degeneration for up to 30 days when administered one hour after soman exposure. Tocris Bioscience 2079
      Potent and selective kainate antagonist; active enantiomer of UBP 296 (Cat. No. 2078) Tocris Bioscience 2079

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

Density: 1.5±0.1 g/cm3
Boiling Point: 603.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 318.5±34.3 °C
Index of Refraction: 1.659
Molar Refractivity: 80.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): -2.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 141 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 81.1±3.0 dyne/cm
Molar Volume: 218.5±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) =  -3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-015  (Modified Grain method)
    Subcooled liquid VP: 5.47E-012 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):  1237
       log Kow used: -3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  242.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.303E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.02  (KowWin est)
  Log Kaw used:  -21.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9922
   Biowin2 (Non-Linear Model)     :   0.9206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9395  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8035  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3003
   Biowin6 (MITI Non-Linear Model):   0.0448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7898
 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):  7.29E-010 Pa (5.47E-012 mm Hg)
  Log Koa (Koawin est  ): 18.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E+003 
       Octanol/air (Koa) model:  4.16E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.7853 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.221 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  381.7
      Log Koc:  2.582 

 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: -3.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.746E+019  hours   (3.227E+018 days)
    Half-Life from Model Lake :  8.45E+020  hours   (3.521E+019 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       1.44e-010       4.32         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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