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ChemSpider 2D Image | Flumazenil | C15H14FN3O3

Flumazenil

  • Molecular FormulaC15H14FN3O3
  • Average mass303.288 Da
  • Monoisotopic mass303.101929 Da
  • ChemSpider ID3256

More details:



Featured data source



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

4H-Imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylic acid, 8-fluoro-5,6-dihydro-5-methyl-6-oxo-, ethyl ester
4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid, 8-fluoro-5,6-dihydro-5-methyl-6-oxo-, ethyl ester [ACD/Index Name]
78755-81-4 [RN]
8-Fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid ethyl ester
8-Fluoro-5-méthyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazépine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Anexate [Trade name]
Ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-benzo[f]imidazo[1,5-a][1,4]diazepine-3-carboxylate
Ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate [ACD/IUPAC Name]
Ethyl-8-fluor-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepin-3-carboxylat [German] [ACD/IUPAC Name]
Ethyl-8-fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
More...

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

40P7XK9392 [DBID]
5311 [DBID]
Ro 15-1788 [DBID]
Ro 15-1788 [DBID]
Ro15-1788 [DBID]
Ro-15-1788 [DBID]
Biomol-NT_000285 [DBID]
BPBio1_001190 [DBID]
BRN 4763661 [DBID]
C07825 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      GHS07 Biosynth Q-201122
      H315; H319; H335 Biosynth Q-201122
      None LKT Labs [F4681]
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201122
      V03AB25 Wikidata Q421920
      Warning Biosynth Q-201122
    • Target Organs:

      GABAR antagonist TargetMol T1240
    • Chemical Class:

      An organic heterotricyclic compound that is 5,6-dihydro-4<element>H</element>-imidazo[1,5-<ital>a</ital>][1,4]benzodiazepine which is substituted at positions 3, 5, 6, and 8 by ethoxycarbonyl, methyl, oxo, and fluoro groups, respectively. It is used as an antidote to benzodiazepine overdose. ChEBI CHEBI:5103
    • Therapeutical Effect:

      benzodiazepine antagonist Microsource [01505701]
    • Drug Status:

      USP, INN, BAN Microsource [01505701]
    • Compound Source:

      synthetic; Ro-15-1788/000 Microsource [01505701]
    • Bio Activity:

      Benzodiazepine antagonist Tocris Bioscience 1328
      Benzodiazepine antagonist, non-selective for ?1, ?2, ?3 or ?5-containing GABAA receptors. Centrally active upon systemic administration in vivo. Tocris Bioscience 1328
      Benzodiazepine antagonist, non-selective for alpha1, alpha2, alpha3 or alpha5-containing GABAA receptors. Centrally active upon systemic administration in vivo. Tocris Bioscience 1328
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB0915
      Flumazenil(Ro 15-1788) is a benzodiazepine antagonist, non-selective for ?1, ?2, ?3 or ?5-containing GABAA receptors. MedChem Express HY-B0009
      GABA Receptor MedChem Express HY-B0009
      GABA<sub>A</sub> receptor antagonist Hello Bio HB0915
      GABA<sub>A</sub> receptor antagonist, non-selective for &alpha;1, &alpha;2, &alpha;3 or &alpha;5 subunits. Binds at the benzodiazepine site. Used as a reversal agent for benzodiazepines. Reverses tolerance to benzodiazepines and restores the neuroprotective actions of diazepam in ischemia models. Hello Bio HB0915
      GABAA and A-rho Receptors Tocris Bioscience 1328
      GABAR TargetMol T1240
      Ion Channels Tocris Bioscience 1328
      Ion channels/Ligand-gated ion channel/GABA<sub>A</sub> Hello Bio HB0915
      Ligand-gated Ion Channels Tocris Bioscience 1328
      Membrane Transporter/Ion Channel MedChem Express HY-B0009
      Membrane Transporter/Ion Channel; Neuronal Signaling; MedChem Express HY-B0009
      Neuroscience TargetMol T1240
  • Gas Chromatography
    • Retention Index (Kovats):

      2382 (estimated with error: 89) NIST Spectra mainlib_379656, replib_281454
      2560 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 78755814; Active phase: OV-1; Data type: Kovats RI; Authors: Schutz, H., Modern screening strategies in analytical toxicology with special regard to new benzodiazepines, Z. Rechtsmed., 100, 1988, 19-37.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2563.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 78755814; Active phase: HG-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Kontinen, I.; Nokua, J.; Ojanpera, I.; Vuori, E., Precise gas chromatography with retention time locking in comprehensive toxicological screening for drugs in blood, J. Chromatogr. B, 788, 2003, 243-250.) NIST Spectra nist ri
      2538.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 290 0C (9.5 min); CAS no: 78755814; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Ojanpera, I.; Vartiovaara, J.; Vuori, E.; Sunila, P., The advantage of dual-column approach and retention indices combined with refined reporting in gas chromatographic drug screening, J. Hi. Res. Chromatogr., 19, 1996, 313-321.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 528.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.1±30.1 °C
Index of Refraction: 1.634
Molar Refractivity: 77.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.37
ACD/KOC (pH 5.5): 82.97
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.37
ACD/KOC (pH 7.4): 82.97
Polar Surface Area: 64 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 217.1±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) =  1.03
    Log Kow (Exper. database match) =  1.00
       Exper. Ref:  Mfg data sheet

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.35E-010  (Modified Grain method)
    MP  (exp database):  201-203 deg C
    Subcooled liquid VP: 6.74E-008 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):  127.6
       log Kow used: 1.00 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1752.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.924E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (exp database)
  Log Kaw used:  -14.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1775
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2080  (months      )
   Biowin4 (Primary Survey Model) :   3.8580  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3250
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0822
 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):  8.99E-006 Pa (6.74E-008 mm Hg)
  Log Koa (Koawin est  ): 15.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.334 
       Octanol/air (Koa) model:  607 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.2692 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  314
      Log Koc:  2.497 

 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: 1.00 (expkow database)

 Volatilization from Water:
    Henry LC:  9.89E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.031E+013  hours   (4.296E+011 days)
    Half-Life from Model Lake : 1.125E+014  hours   (4.686E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.76e-008       7.08         1000       
   Water     43.2            1.44e+003    1000       
   Soil      56.7            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.29e+003 hr




                    

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