ChemSpider 2D Image | L-741,626 | C20H21ClN2O

L-741,626

  • Molecular FormulaC20H21ClN2O
  • Average mass340.846 Da
  • Monoisotopic mass340.134247 Da
  • ChemSpider ID117877

More details:






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

(±)-3-[4-(4-Chlorophenyl)-4-hydroxypiperidinyl]methylindole
4-(4-Chlorophenyl)-1-(1H-indol-3-ylmethyl)-4-piperidinol [ACD/IUPAC Name]
4-(4-Chlorophényl)-1-(1H-indol-3-ylméthyl)-4-pipéridinol [French] [ACD/IUPAC Name]
4-(4-chlorophenyl)-1-(1h-indol-3-ylmethyl)piperidin-4-ol
4-(4-Chlorphenyl)-1-(1H-indol-3-ylmethyl)-4-piperidinol [German] [ACD/IUPAC Name]
4-Piperidinol, 4-(4-chlorophenyl)-1-(1H-indol-3-ylmethyl)- [ACD/Index Name]
81226-60-0 [RN]
L-741,626
(±)-3-[4-(4-Chlorophenyl)-4-hydroxypiperidinyl]methylindole
(±)-3-[4-(4-Chlorophenyl)-4-hydroxypiperidinyl]methylindole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0100742 [DBID]
L 741626 [DBID]
L135_SIGMA [DBID]
L-741626 [DBID]
Lopac-L-135 [DBID]
NCGC00015591-01 [DBID]
NCGC00024932-01 [DBID]
Tocris-1003 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Sold with the permission of Merck Sharp and Dohme Ltd. Tocris Bioscience 1003
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1003
      A potent D2 dopamine receptor selective antagonist, with affinities of 2.4, 100 and 220 nM for D2, D3 and D4 receptors respectively. Centrally active following systemic administration in vivo. Tocris Bioscience 1003
      D2 Receptors Tocris Bioscience 1003
      Dopamine Receptors Tocris Bioscience 1003
      High affinity D2 antagonist Tocris Bioscience 1003

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

Density: 1.3±0.1 g/cm3
Boiling Point: 548.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 285.7±30.1 °C
Index of Refraction: 1.686
Molar Refractivity: 98.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.41
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 3.42
ACD/KOC (pH 7.4): 27.95
Polar Surface Area: 39 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 259.8±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-012  (Modified Grain method)
    Subcooled liquid VP: 4.14E-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):  61.63
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.522E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -13.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0137
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7724  (months      )
   Biowin4 (Primary Survey Model) :   2.7492  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2158
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3215
 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):  5.52E-008 Pa (4.14E-010 mm Hg)
  Log Koa (Koawin est  ): 16.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54.3 
       Octanol/air (Koa) model:  2.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.5708 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.120 Min
   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    :  8.318E+004
      Log Koc:  4.920 

 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 = 2.064 (BCF = 115.8)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.917E+011  hours   (4.132E+010 days)
    Half-Life from Model Lake : 1.082E+013  hours   (4.508E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       1.53e-005       0.837        1000       
   Water     9.05            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.978           1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

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