Found 1 result

Search term: 57574-09-1 (Found by approved synonym)

ChemSpider 2D Image | Amineptine | C22H27NO2

Amineptine

  • Molecular FormulaC22H27NO2
  • Average mass337.455 Da
  • Monoisotopic mass337.204193 Da
  • ChemSpider ID32091

More details:



Featured data source



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

250-107-3 [EINECS]
27T1I13L6G
3998
57574-09-1 [RN]
7-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylamino)heptanoic acid [ACD/IUPAC Name]
7-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylamino)heptansäure [German] [ACD/IUPAC Name]
7-[(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)amino]heptanoic Acid
Acide 7-(10,11-dihydro-5H-dibenzo[a,d][7]annulén-5-ylamino)heptanoïque [French] [ACD/IUPAC Name]
Amineptine [INN] [Wiki]
amineptino [Spanish] [INN]
More...

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

BRN 2170218 [DBID]
CHEBI:32499 [DBID]
EU 1694 [DBID]
S 1694 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A carbocyclic fatty acid that is 5-aminoheptanoic acid in which one of the hydrogens attached to the nitrogen is replaced by a 10,11-dihydro-5<element>H</element>-dibenzo[<ital>a</ital>,<ital>d</ital> ][7]annulen-5-yl group. A tricyclic antidepressant, it was never approved in the US and was withdrawn from the French market in 1999 due to concerns over abuse, dependence and severe acne. ChEBI CHEBI:32499
    • Bio Activity:

      Amineptine(Survector) is a tricyclic antidepressant drug selectively blocking dopamine uptake, on 3H-imipramine binding, which was investigated in platelets of major depressed patients in conjunction with changes in clinical state. MedChem Express
      Amineptine(Survector) is a tricyclic antidepressant drug selectively blocking dopamine uptake, on 3H-imipramine binding, which was investigated in platelets of major depressed patients in conjunction with changes in clinical state.; IC50 Value: 1.09 uM for inhibition of (3H)IMI binding to platelets by Amineptine[1].; Target: Dopamine reuptake inhibitor; in vitro: AM (200 mg) was given daily to 13 patients (8 men; mean age 46 yr) with major depressive disorders. MedChem Express HY-16044
      Amineptine(Survector) is a tricyclic antidepressant drug selectively blocking dopamine uptake, on 3H-imipramine binding, which was investigated in platelets of major depressed patients in conjunction with changes in clinical state.;IC50 Value: 1.09 uM for inhibition of (3H)IMI binding to platelets by Amineptine[1].;Target: Dopamine reuptake inhibitor;In vitro: AM (200 mg) was given daily to 13 patients (8 men; mean age 46 yr) with major depressive disorders. 13 Healthy volunteers (42-yr-old) served as controls. Blood samples were assayed with (3H)IMI. Results: The IC50 value for inhibition of (3H)IMI binding to platelets by AM was high (1.09 mM) and unaffected by depressive illness (1.15 uM). However, the Bmax for (3H)IMI was lower in patients (1013 vs. 1237 fmol/mg protein) [1].;In vivo: Of the 134 patients in the placebo group who completed phase II, 25 (18.7%) suffered a relapse, compared with nine out of the 136 (6.6%) in the amineptine group[2]. Amineptine augmentation of ant MedChem Express HY-16044
      Dopamine reuptake inhibitor MedChem Express HY-16044
      Neuronal Signaling MedChem Express HY-16044
      Neuronal Signaling; MedChem Express HY-16044
  • Gas Chromatography
    • Retention Index (Kovats):

      3085 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 280 C; CAS no: 57574091; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 509.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 262.2±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 101.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 7.92
ACD/KOC (pH 5.5): 29.04
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 8.61
ACD/KOC (pH 7.4): 31.57
Polar Surface Area: 49 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 296.4±5.0 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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-013  (Modified Grain method)
    Subcooled liquid VP: 9.15E-010 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):  0.02598
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.495E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -10.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9227
   Biowin2 (Non-Linear Model)     :   0.7547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6928  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1637
   Biowin6 (MITI Non-Linear Model):   0.0565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3822
 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):  1.22E-007 Pa (9.15E-010 mm Hg)
  Log Koa (Koawin est  ): 12.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.6 
       Octanol/air (Koa) model:  1.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.7183 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.139 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.379E+005
      Log Koc:  5.139 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.009E+008  hours   (2.504E+007 days)
    Half-Life from Model Lake : 6.555E+009  hours   (2.731E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.0254          2.28         1000       
   Water     16.3            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.181           8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form