ChemSpider 2D Image | L-701,324 | C21H14ClNO3

L-701,324

  • Molecular FormulaC21H14ClNO3
  • Average mass363.794 Da
  • Monoisotopic mass363.066223 Da
  • ChemSpider ID103009

More details:

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

142326-59-8 [RN]
2(1H)-Quinolinone, 7-chloro-4-hydroxy-3-(3-phenoxyphenyl)- [ACD/Index Name]
2,4-quinolinediol, 7-chloro-3-(3-phenoxyphenyl)-
7-Chlor-4-hydroxy-3-(3-phenoxyphenyl)-2(1H)-chinolinon [German] [ACD/IUPAC Name]
7-chloro-3-(3-phenoxyphenyl)quinoline-2,4-diol
7-Chloro-4-hydroxy-3-(3-phenoxy)phenylquinolin-2[1H]-one
7-chloro-4-hydroxy-3-(3-phenoxyphenyl)-1,2-dihydroquinolin-2-one
7-chloro-4-hydroxy-3-(3-phenoxyphenyl)-1H-quinolin-2-one
7-Chloro-4-hydroxy-3-(3-phénoxyphényl)-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
7-Chloro-4-hydroxy-3-(3-phenoxyphenyl)-2(1H)-quinolinone [ACD/IUPAC Name]
More...

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

I9WY146163 [DBID]
L-701324 [DBID]
L 701324 [DBID]
L0258_SIGMA [DBID]
NCGC00024864-01 [DBID]
Tocris-0907 [DBID]
UNII:I9WY146163 [DBID]
UNII-I9WY146163 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold with the permission of Merck Sharp and Dohme Ltd. Tocris Bioscience 907

    • Target Organs:

      NMDAR TargetMol T1909

    • Bio Activity:

      An orally active and long acting anticonvulsant with high affinity and selectivity for the glycine site on the NMDA receptor. Tocris Bioscience 0907, 907
      Glutamate (Ionotropic) Receptors Tocris Bioscience 907
      Ion Channels Tocris Bioscience 907
      L-701324 is an orally active and long acting anticonvulsant with high affinity and selectivity for the glycine site on the NMDA receptor. MedChem Express
      L-701324 is an orally active and long acting anticonvulsant with high affinity and selectivity for the glycine site on the NMDA receptor.; Target: NMDA Receptor; L-701324 is a potent, active anticonvulsant with a reduced propensity to activate mesolimbic dopaminergic systems in rodents. MedChem Express HY-18698
      L-701324 is an orally active and long acting anticonvulsant with high affinity and selectivity for the glycine site on the NMDA receptor.;Target: NMDA ReceptorL-701324 is a potent, active anticonvulsant with a reduced propensity to activate mesolimbic dopaminergic systems in rodents. L-701324 exhibits a beneficial action in the animal model of parkinsonian rigidity, but not that of parkinsonian akinesia. L-701324 (2.5-40 mg/kg, i.p.) dose-dependently decreased the muscle tone enhanced by haloperidol (1-5 mg/kg, i.p.). MedChem Express HY-18698
      Ligand-gated Ion Channels Tocris Bioscience 907
      Membrane Tranporter/Ion Channel MedChem Express HY-18698
      Membrane Tranporter/Ion Channel; Neuronal Signaling; MedChem Express HY-18698
      Neuroscience TargetMol T1909
      NMDA antagonist; acts at glycine site Tocris Bioscience 0907, 907
      NMDA Receptor MedChem Express HY-18698
      NMDA Receptor TargetMol T1909

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

Density: 1.4±0.1 g/cm3
Boiling Point: 584.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 307.4±30.1 °C
Index of Refraction: 1.680
Molar Refractivity: 98.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 127.36
ACD/KOC (pH 5.5): 473.29
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 2.50
ACD/KOC (pH 7.4): 9.29
Polar Surface Area: 59 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 261.8±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-014  (Modified Grain method)
    Subcooled liquid VP: 1.5E-011 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):  4.167
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6906 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.105E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -12.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0423
   Biowin2 (Non-Linear Model)     :   0.8596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3479  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2308
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0563
 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):  2E-009 Pa (1.5E-011 mm Hg)
  Log Koa (Koawin est  ): 15.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+003 
       Octanol/air (Koa) model:  1.7E+003 
   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 = 141.3038 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.908 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.390830 E-17 cm3/molecule-sec
      Half-Life =     0.479 Days (at 7E11 mol/cm3)
      Half-Life =     11.504 Hrs
   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    :  2851
      Log Koc:  3.455 

 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 = 2.085 (BCF = 121.6)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.597E+010  hours   (3.165E+009 days)
    Half-Life from Model Lake : 8.287E+011  hours   (3.453E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.00838         1.57         1000       
   Water     12.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  1.18            8.1e+003     0          
     Persistence Time: 1.7e+003 hr

Click to predict properties on the Chemicalize site


Advertisement