ChemSpider 2D Image | CX-546 | C14H17NO3

CX-546

  • Molecular FormulaC14H17NO3
  • Average mass247.290 Da
  • Monoisotopic mass247.120850 Da
  • ChemSpider ID2787

More details:






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

2,3-Dihydro-1,4-benzodioxin-6-yl(1-piperidinyl)methanon [German] [ACD/IUPAC Name]
2,3-Dihydro-1,4-benzodioxin-6-yl(1-piperidinyl)methanone [ACD/IUPAC Name]
2,3-Dihydro-1,4-benzodioxin-6-yl(1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
215923-54-9 [RN]
CX-546 [Wiki]
Methanone, (2,3-dihydro-1,4-benzodioxin-6-yl)-1-piperidinyl- [ACD/Index Name]
PV6YEC8983
UNII-PV6YEC8983
(2,3-Dihydro-1,4-benzodioxin-6-yl)- 1-piperidinylmethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0028924.P001 [DBID]
C271_SIGMA [DBID]
CBMicro_029090 [DBID]
CCRIS 4693 [DBID]
EU-0100394 [DBID]
Lopac-C-271 [DBID]
MLS000108057 [DBID]
NCGC00015200-01 [DBID]
SMR000104020 [DBID]
ZINC00009070 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-34755]
    • Safety:

      20/21/22 Novochemy [NC-34755]
      20/21/36/37/39 Novochemy [NC-34755]
      GHS07; GHS09 Novochemy [NC-34755]
      H332; H403 Novochemy [NC-34755]
      P332+P313; P305+P351+P338 Novochemy [NC-34755]
      R22 Novochemy [NC-34755]
      Warning Novochemy [NC-34755]
    • Chemical Class:

      Glutamate EU-OpenScreen [C-271]
    • Bio Activity:

      AMPA receptor potentiator Tocris Bioscience 2980
      AMPA receptor potentiator. Binds specifically to the agonist bound non-desensitized receptor, most likely destabilizing the desensitized receptor conformation. Enhances cognitive function in rats. Tocris Bioscience 2980
      AMPA receptor potentiator. Binds specifically to the agonist bound non-desensitized receptor, most likely destabilizing the desensitized receptor conformation. Enhances cognitive function in rats. Neuroprotective in mice undergoing repeat ketamine anesthesia. Tocris Bioscience 2980
      AMPAR MedChem Express HY-12505
      CX546 is a selective positive AMPAR modulator; the prototypical ampakine agent. MedChem Express
      CX546 is a selective positive AMPAR modulator; the prototypical ampakine agent.; IC50 value:; Target: AMPAR agonist; in vitro: Treatments with the ampakine CX614 markedly and reversibly increased brain-derived neurotrophic factor (BDNF) mRNA and protein levels in cultured rat entorhinal/hippocampal slices [1]. MedChem Express HY-12505
      CX546 is a selective positive AMPAR modulator; the prototypical ampakine agent.;IC50 value:;Target: AMPAR agonist;In vitro: Treatments with the ampakine CX614 markedly and reversibly increased brain-derived neurotrophic factor (BDNF) mRNA and protein levels in cultured rat entorhinal/hippocampal slices [1]. in contrast to cyclothiazide or IDRA 21, the Ampakine CX546 binds specifically to the agonist bound nondesensitized receptor, most likely acting by destabilizing the desensitized receptor conformation [2]. In binding tests, CX546 caused an approximately 2-fold increase in the affinity for radiolabeled agonists, whereas CX516 was ineffective [3]. ;In vivo: Intraperitoneal injections of CX546 increased hippocampal BDNF mRNA levels in aged rats and middle-aged mice [1]. Administration of the positive modulator of alpha-amino-3-hydroxy-5-methyl-4-isoxazole-propionic acid receptors (AMPAR), CX546, during the conditioning phase only, improved the disrupted LI in mGluR5 knockout mice MedChem Express HY-12505
      Glutamate (Ionotropic) Receptors Tocris Bioscience 2980
      Ion Channels Tocris Bioscience 2980
      Ligand-gated Ion Channels Tocris Bioscience 2980
      Membrane Tranporter/Ion Channel MedChem Express HY-12505
      Membrane Tranporter/Ion Channel; Neuronal Signaling; MedChem Express HY-12505

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

Density: 1.2±0.1 g/cm3
Boiling Point: 422.8±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 209.5±28.4 °C
Index of Refraction: 1.573
Molar Refractivity: 67.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.76
ACD/KOC (pH 5.5): 336.06
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.76
ACD/KOC (pH 7.4): 336.06
Polar Surface Area: 39 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 203.4±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-006  (Modified Grain method)
    Subcooled liquid VP: 2.77E-005 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):  365.1
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  183.98 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.827E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -9.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1038
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8506  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6563
   Biowin6 (MITI Non-Linear Model):   0.7179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5021
 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):  0.00369 Pa (2.77E-005 mm Hg)
  Log Koa (Koawin est  ): 11.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000812 
       Octanol/air (Koa) model:  0.0488 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0285 
       Mackay model           :  0.061 
       Octanol/air (Koa) model:  0.796 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.6317 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.152 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0448 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  389.9
      Log Koc:  2.591 

 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 = 0.947 (BCF = 8.847)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.416E+007  hours   (2.257E+006 days)
    Half-Life from Model Lake : 5.908E+008  hours   (2.462E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.000161        4.31         1000       
   Water     20.6            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.0951          8.1e+003     0          
     Persistence Time: 1.49e+003 hr




                    

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