ChemSpider 2D Image | Ro15-4513 | C15H14N6O3

Ro15-4513

  • Molecular FormulaC15H14N6O3
  • Average mass326.310 Da
  • Monoisotopic mass326.112732 Da
  • ChemSpider ID4903

More details:

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

4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid, 8-azido-5,6-dihydro-5-methyl-6-oxo-, ethyl ester [ACD/Index Name]
8-Azido-5-méthyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazépine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
91917-65-6 [RN]
Ethyl 8-azido-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
Ethyl 8-azido-5-methyl-6-oxo-5,6-dihydro-4H-benzo[f]imidazo[1,5-a][1,4]diazepine-3-carboxylate
Ethyl 8-azido-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate [ACD/IUPAC Name]
Ethyl 8-azido-6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
Ethyl-8-azido-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepin-3-carboxylat [German] [ACD/IUPAC Name]
MFCD00078598
Ro 15-4513
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

R109_SIGMA [DBID]
RO-154513 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Benzodiazepine partial inverse agonist Tocris Bioscience 1997
      GABAA and A-rho Receptors Tocris Bioscience 1997
      High affinity benzodiazepine ligand. Ki values are 3.1 and 5.3 nM for diazepam-insensitive (DI) and diazepam-sensitive (DS) benzodiazepine receptors respectively. Acts as partial inverse agonist at re combinant DS ?1-, ?2-, ?3- and ?5-GABAA receptors. Displays partial agonism at DI ?4- and ?6-GABAA receptors. Antagonizes several behavioral and neurochemical effects of ethanol. Proconvulsant and anx iogenic. Tocris Bioscience 1997
      High affinity benzodiazepine ligand. Ki values are 3.1 and 5.3 nM for diazepam-insensitive (DI) and diazepam-sensitive (DS) benzodiazepine receptors respectively. Acts as partial inverse agonist at recombinant DS ?1-, ?2-, ?3- and ?5-GABAA receptors. Displays partial agonism at DI ?4- and ?6-GABAA receptors. Antagonizes several behavioral and neurochemical effects of ethanol. Proconvulsant and anxiogenic. Tocris Bioscience 1997
      High affinity benzodiazepine ligand. Ki values are 3.1 and 5.3 nM for diazepam-insensitive (DI) and diazepam-sensitive (DS) benzodiazepine receptors respectively. Acts as partial inverse agonist at recombinant DS alpha1-, alpha2-, alpha3- and alpha5-GABAA receptors. Displays partial agonism at DI alpha4- and alpha6-GABAA receptors. Antagonizes several behavioral and neurochemical effects of ethanol. Proconvulsant and anxiogenic. Tocris Bioscience 1997
      Ion Channels Tocris Bioscience 1997
      Ligand-gated Ion Channels Tocris Bioscience 1997

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.73
ACD/KOC (pH 5.5): 177.34
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.73
ACD/KOC (pH 7.4): 177.34
Polar Surface Area: 77 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-016  (Modified Grain method)
    Subcooled liquid VP: 1.54E-013 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):  6.141e+005
       log Kow used: -5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  739.15 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.574E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.52  (KowWin est)
  Log Kaw used:  -22.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9760
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5618  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8099  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2269
   Biowin6 (MITI Non-Linear Model):   0.0750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5199
 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):  2.05E-011 Pa (1.54E-013 mm Hg)
  Log Koa (Koawin est  ): 17.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+005 
       Octanol/air (Koa) model:  5.93E+004 
   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 =  36.4506 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -5.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.462E+021  hours   (1.442E+020 days)
    Half-Life from Model Lake : 3.776E+022  hours   (1.573E+021 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       5.86e-011       7.04         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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