ChemSpider 2D Image | Rufinamide | C10H8F2N4O

Rufinamide

  • Molecular FormulaC10H8F2N4O
  • Average mass238.193 Da
  • Monoisotopic mass238.066620 Da
  • ChemSpider ID114471

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

1-((2,6-Difluorophenyl)methyl)-1H-1,2,3-triazole-4-carboxamide
1-(2,6-Difluorbenzyl)-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
1-(2,6-Difluorobenzyl)-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
1-(2,6-Difluorobenzyl)-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
106308-44-5 [RN]
1H-1,2,3-Triazole-4-carboxamide, 1-[(2,6-difluorophenyl)methyl]- [ACD/Index Name]
7387
Banzel [Trade name]
Inovelon [Trade name]
More...

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

60231/4 [DBID]
CGP 33101 [DBID]
E2080 [DBID]
RUF 331 [DBID]
CGP-33101 [DBID]
E-2080 [DBID]
R8404_SIGMA [DBID]
RUF-331 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      N03AF03 Wikidata Q408565
    • Target Organs:

      Sodium Channel inhibitor TargetMol T2523
    • Bio Activity:

      Board spectrum anticonvulsant. Prolongs the inactivation of sodium channels and limits the frequency of action potential firing in cultured and acutely isolated neurons. Displays anticonvulsive activi ty in a range of animal seizure models. Tocris Bioscience 3828
      Board spectrum anticonvulsant. Prolongs the inactivation of sodium channels and limits the frequency of action potential firing in cultured and acutely isolated neurons. Displays anticonvulsive activity in a range of animal seizure models. Tocris Bioscience 3828
      Ion Channels Tocris Bioscience 3828
      Membrane Transporter/Ion Channel TargetMol T2523
      Others MedChem Express HY-A0042
      Prolongs inactivation of sodium channels; anticonvulsant Tocris Bioscience 3828
      Rufinamide(E 2080; CGP 33101; RUF 331) is a new antiepileptic agent that differs structurally from other antiepileptic drugs and is approved as adjunctive therapy for Lennox-Gastaut syndrome (LGS). MedChem Express
      Rufinamide(E 2080; CGP 33101; RUF 331) is a new antiepileptic agent that differs structurally from other antiepileptic drugs and is approved as adjunctive therapy for Lennox-Gastaut syndrome (LGS).; IC50 Value:; Target: ; in vitro:; in vivo: Rufinamide and amitriptyline alleviated injury-induced mechanical allodynia for 4 h (maximal effect: 0.10 ? 0.03 g (mean ? SD) to 1.99 ? 0.26 g for rufinamide and 0.25 ? 0.22 g to 1.92 ? 0.85 g for amitriptyline) in mice [1]. MedChem Express HY-A0042
      Rufinamide(E 2080; CGP 33101; RUF 331) is a new antiepileptic agent that differs structurally from other antiepileptic drugs and is approved as adjunctive therapy for Lennox-Gastaut syndrome (LGS).;IC50 Value:;Target: ;In vitro:;In vivo: Rufinamide and amitriptyline alleviated injury-induced mechanical allodynia for 4 h (maximal effect: 0.10 ? 0.03 g (mean ? SD) to 1.99 ? 0.26 g for rufinamide and 0.25 ? 0.22 g to 1.92 ? 0.85 g for amitriptyline) in mice [1]. Oral rufinamide suppressed pentylenetetrazol-induced seizures in mice (ED(50) 45.8 mg/kg) but not rats, and was active against MES-induced tonic seizures in mice (ED(50) 23.9 mg/kg) and rats (ED(50) 6.1 mg/kg) [2]. Intraperitoneal rufinamide suppressed pentylenetetrazol-, bicuculline-, and picrotoxin-induced clonus in mice (ED(50) 54.0, 50.5, and 76.3 mg/kg, respectively).Clinical trial: Exploratory Study to Evaluate the Effect of SYN-111 (Rufinamide) in Patients With Generalized Anxiety Disorder (GAD). Phase 2 MedChem Express HY-A0042
      Sodium Channel TargetMol T2523
      Sodium Channels Tocris Bioscience 3828
      Voltage-gated Sodium Channels Tocris Bioscience 3828

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

Density: 1.5±0.1 g/cm3
Boiling Point: 473.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.4±31.5 °C
Index of Refraction: 1.635
Molar Refractivity: 56.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.22
ACD/KOC (pH 5.5): 40.23
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.22
ACD/KOC (pH 7.4): 40.23
Polar Surface Area: 74 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 156.7±7.0 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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-007  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  1564
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.170E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -10.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7757
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8047  (months      )
   Biowin4 (Primary Survey Model) :   3.7364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1421
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1208
 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):  0.00195 Pa (1.46E-005 mm Hg)
  Log Koa (Koawin est  ): 11.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0527 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.905 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7525 E-12 cm3/molecule-sec
      Half-Life =     1.584 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.008 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5215
      Log Koc:  3.717 

 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 = 0.422 (BCF = 2.644)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.232E+008  hours   (2.597E+007 days)
    Half-Life from Model Lake : 6.798E+009  hours   (2.833E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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-005       38           1000       
   Water     35.5            1.44e+003    1000       
   Soil      64.4            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.47e+003 hr




                    

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