ChemSpider 2D Image | CJ-033,466 | C19H28ClN5O

CJ-033,466

  • Molecular FormulaC19H28ClN5O
  • Average mass377.911 Da
  • Monoisotopic mass377.198242 Da
  • ChemSpider ID8605134

More details:






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

519148-48-2 [RN]
5-Amino-6-chlor-N-[(1-isobutyl-4-piperidinyl)methyl]-2-methylimidazo[1,2-a]pyridin-8-carboxamid [German] [ACD/IUPAC Name]
5-amino-6-chloro-2-methyl-N-([1-(2-methylpropyl)piperidin-4-yl]methyl)imidazo[1,2-a]pyridine-8-carboxamide
5-Amino-6-chloro-N-[(1-isobutyl-4-piperidinyl)methyl]-2-methylimidazo[1,2-a]pyridine-8-carboxamide [ACD/IUPAC Name]
5-Amino-6-chloro-N-[(1-isobutyl-4-pipéridinyl)méthyl]-2-méthylimidazo[1,2-a]pyridine-8-carboxamide [French] [ACD/IUPAC Name]
5-Amino-6-chloro-N-[(1-isobutylpiperidin-4-yl)methyl]-2-methylimidazo[1,2-a]pyridine-8-carboxamide
9KUW8W70PJ
CJ 033466
CJ-033,466 [Wiki]
CJ-033466
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      5-HT Receptors Tocris Bioscience 3089
      5-HT4 Receptors Tocris Bioscience 3089
      7-TM Receptors Tocris Bioscience 3089
      Potent and selective 5-HT4 partial agonist (EC50= 0.927 nM). Displays > 1000-fold selectivity for 5-HT4 over other 5-HT and D2 receptors. Exhibits gastroprokinetic effects in vivo following oral admin istration. Weakly blocks hERG (IC50 = 2.6 ?M). Tocris Bioscience 3089
      Potent and selective 5-HT4 partial agonist (EC50= 0.927 nM). Displays > 1000-fold selectivity for 5-HT4 over other 5-HT and D2 receptors. Exhibits gastroprokinetic effects in vivo following oral administration. Weakly blocks hERG (IC50 = 2.6 ?M). Tocris Bioscience 3089
      Potent and selective 5-HT4 partial agonist (EC50= 0.927 nM). Displays > 1000-fold selectivity for 5-HT4 over other 5-HT and D2 receptors. Exhibits gastroprokinetic effects in vivo following oral administration. Weakly blocks hERG (IC50 = 2.6 muM). Tocris Bioscience 3089
      Selective 5-HT4 partial agonist Tocris Bioscience 3089

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.646
Molar Refractivity: 103.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): -1.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.41
Polar Surface Area: 76 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 284.6±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-013  (Modified Grain method)
    Subcooled liquid VP: 9.56E-011 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):  0.9397
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.471E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -18.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2110
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6386  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8777  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3237
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7630
 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):  1.27E-008 Pa (9.56E-011 mm Hg)
  Log Koa (Koawin est  ): 22.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  235 
       Octanol/air (Koa) model:  1.19E+010 
   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 = 289.6162 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.591 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    :  3.36E+004
      Log Koc:  4.526 

 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 = 2.590 (BCF = 389.2)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.216E+017  hours   (5.067E+015 days)
    Half-Life from Model Lake : 1.327E+018  hours   (5.527E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       2.5e-010        0.886        1000       
   Water     3.8             4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  3.28            3.89e+004    0          
     Persistence Time: 8.34e+003 hr




                    

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