ChemSpider 2D Image | Moclobemide | C13H17ClN2O2

Moclobemide

  • Molecular FormulaC13H17ClN2O2
  • Average mass268.739 Da
  • Monoisotopic mass268.097870 Da
  • ChemSpider ID4087

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4914
4-Chlor-N-[2-(4-morpholinyl)ethyl]benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-(2-(4-morpholinyl)ethyl)benzamide
4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide [ACD/IUPAC Name]
4-Chloro-N-[2-(4-morpholinyl)éthyl]benzamide [French] [ACD/IUPAC Name]
4-chloro-N-[2-(morpholin-4-yl)ethyl]benzamide
71320-77-9 [RN]
Benzamide, 4-Chloro-N-(2-(4-morpholinyl)ethyl)-
Benzamide, 4-chloro-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
MFCD00865388 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

. [DBID]
BAS 03214735 [DBID]
BIM-0048213.P001 [DBID]
BRN 0530974 [DBID]
CBMicro_048319 [DBID]
CV2462000 [DBID]
D02561 [DBID]
GNF-PF-695 [DBID]
HSDB 7180 [DBID]
MLS000070549 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      N06AG02 Wikidata Q421934
      Xn Abblis Chemicals AB1009529
    • Target Organs:

      MAO inhibitor TargetMol T0084
    • Chemical Class:

      A member of the class of benzamides that is benzamide substituted by a chloro group at position 4 and a 2-(morpholin-4-yl)ethyl group at the nitrogen atom. It acts as a reversible monoamine oxidase i nhibitor and is used in the treatment of depression. ChEBI CHEBI:83531
    • Bio Activity:

      Enzyme TargetMol T0084
      Enzymes Tocris Bioscience 4395
      MAO TargetMol T0084
      Moclobemide(Ro111163) is a reversible monoamine oxidase inhibitor (MAOI) selective for isoform A (RIMA) used to treat major depressive disorder.; Target: Monoamine Oxidase; Moclobemide orally administered 2 hours before decapitation preferentially inhibits MAO-A and PEA in rat brain with ED50 of 7.6 ?mol/kg and 78 ?mol/kg, respectively. MedChem Express HY-B0534
      Monoamine Oxidase Tocris Bioscience 4395
      Others MedChem Express HY-B0534
      Oxygenases/Oxidases Tocris Bioscience 4395
      Reversible MAO-A inhibitor Tocris Bioscience 4395
      Reversible monoamine oxidase A (MOA-A) inhibitor. Tocris Bioscience 4395
  • Gas Chromatography
    • Retention Index (Kovats):

      2273 (estimated with error: 89) NIST Spectra mainlib_379716, replib_247252, replib_247280
      2210 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 8 min; Start time: 3 min; CAS no: 71320779; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Bickeboeller-Friedrich, J.; Maurer, H.H., Screening for detection of new antidepressants, neuroleptics, hypnotics, and their metabolites in urine by GC-MS developed using rat liver microsomes, Ther. Drug Monit., 23(1), 2001, 61-70.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2256.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 320 C; End time: 5 min; Start time: 0.5 min; CAS no: 71320779; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Song, S.M.; Marriott, P.; Wynne, P., Comprehensive two-dimensional gas chromatography-quadrupole mass spectrometric analysis of drugs, J. Chromatogr. A, 1058, 2004, 223-232.) NIST Spectra nist ri
      2218.4 (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: 71320779; 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
      2230.4 (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: 71320779; 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
      2251.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: .5 K/min; Start T: 100 C; End T: 310 C; End time: 10 min; Start time: 2 min; CAS no: 71320779; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Drummer, O.H.; Horomidis, S.; Kourtis, S.K.; Syrjanen, M.L.; Tippet, P., Capillary gas chromatographic drug screen for use in forensic toxicology, J. Anal. Toxicol., 18, 1994, 134-138.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 447.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.6±27.3 °C
Index of Refraction: 1.550
Molar Refractivity: 71.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.58
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.14
ACD/KOC (pH 7.4): 135.61
Polar Surface Area: 42 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 222.8±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.75E-008  (Modified Grain method)
    Subcooled liquid VP: 2.78E-006 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):  1902
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89126 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.441E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -12.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0947
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0810  (months      )
   Biowin4 (Primary Survey Model) :   3.2024  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1727
   Biowin6 (MITI Non-Linear Model):   0.0382
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2760
 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):  0.000371 Pa (2.78E-006 mm Hg)
  Log Koa (Koawin est  ): 13.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00809 
       Octanol/air (Koa) model:  5.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.226 
       Mackay model           :  0.393 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.9636 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.31 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  207.5
      Log Koc:  2.317 

 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 = 0.192 (BCF = 1.557)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.925E+010  hours   (2.469E+009 days)
    Half-Life from Model Lake : 6.463E+011  hours   (2.693E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.29e-007       1.58         1000       
   Water     41              1.44e+003    1000       
   Soil      58.9            2.88e+003    1000       
   Sediment  0.0914          1.3e+004     0          
     Persistence Time: 1.33e+003 hr




                    

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