ChemSpider 2D Image | L-168,049 | C24H20BrClN2O

L-168,049

  • Molecular FormulaC24H20BrClN2O
  • Average mass467.785 Da
  • Monoisotopic mass466.044739 Da
  • ChemSpider ID4470786

More details:






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

191034-25-0 [RN]
2-(4-Pyridyl)-5-(4-Chlorophenyl)-3-(5-Bromo-2-Propyloxyphenyl)Pyrrole
4-[3-(5-Brom-2-propoxyphenyl)-5-(4-chlorphenyl)-1H-pyrrol-2-yl]pyridin [German] [ACD/IUPAC Name]
4-[3-(5-Bromo-2-propoxyphenyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]pyridine [ACD/IUPAC Name]
4-[3-(5-Bromo-2-propoxyphényl)-5-(4-chlorophényl)-1H-pyrrol-2-yl]pyridine [French] [ACD/IUPAC Name]
L-168,049
Pyridine, 4-[3-(5-bromo-2-propoxyphenyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]- [ACD/Index Name]
[191034-25-0] [RN]
4-(3-(5-bromo-2-propoxyphenyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl)pyridine
4-[3-(5-Bromo-2-propoxy-phenyl)-5-(4-chloro-phenyl)-1H-pyrrol-2-yl]-pyridine
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2311
      Glucagon and Related Peptide Receptors Tocris Bioscience 2311
      Peptide Receptors Tocris Bioscience 2311
      Potent, orally active human glucagon receptor antagonist Tocris Bioscience 2311
      Very potent and selective, non-competitive antagonist of the human glucagon receptor (hGR). Binds with high affinity to human GR (IC50 = 3.7 nM), and moderate affinity to murine and canine GRs (IC50 v alues are 63 and 60 nM respectively). In contrast, displays poor affinity for rat, guinea pig, and rabbit glucagon receptors (IC50 > 1 ?M). In functional studies, inhibits glucagon-stimulated cAMP syn thesis in CHO cells expressing hGR (IC50 = 41 nM), and in murine liver membranes. Orally active in vivo. Tocris Bioscience 2311
      Very potent and selective, non-competitive antagonist of the human glucagon receptor (hGR). Binds with high affinity to human GR (IC50 = 3.7 nM), and moderate affinity to murine and canine GRs (IC50 values are 63 and 60 nM respectively). In contrast, displays poor affinity for rat, guinea pig, and rabbit glucagon receptors (IC50 > 1 ?M). In functional studies, inhibits glucagon-stimulated cAMP synthesis in CHO cells expressing hGR (IC50 = 41 nM), and in murine liver membranes. Orally active in vivo. Tocris Bioscience 2311
      Very potent and selective, non-competitive antagonist of the human glucagon receptor (hGR). Binds with high affinity to human GR (IC50 = 3.7 nM), and moderate affinity to murine and canine GRs (IC50 values are 63 and 60 nM respectively). In contrast, displays poor affinity for rat, guinea pig, and rabbit glucagon receptors (IC50 > 1 muM). In functional studies, inhibits glucagon-stimulated cAMP synthesis in CHO cells expressing hGR (IC50 = 41 nM), and in murine liver membranes. Orally active in vivo. Tocris Bioscience 2311

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

Density: 1.4±0.1 g/cm3
Boiling Point: 542.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 281.8±30.1 °C
Index of Refraction: 1.626
Molar Refractivity: 121.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.69
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 6740.29
ACD/KOC (pH 5.5): 9407.84
ACD/LogD (pH 7.4): 6.71
ACD/BCF (pH 7.4): 71704.66
ACD/KOC (pH 7.4): 100082.71
Polar Surface Area: 38 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 342.0±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) =  7.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-013  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  0.0003866
       log Kow used: 7.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016985 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-013  atm-m3/mole
   Group Method:   2.39E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.729E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.58  (KowWin est)
  Log Kaw used:  -11.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2094
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5505  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9124  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1470
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0801
 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):  1.35E-008 Pa (1.01E-010 mm Hg)
  Log Koa (Koawin est  ): 18.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  223 
       Octanol/air (Koa) model:  1.8E+006 
   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 = 145.2247 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.201E+007
      Log Koc:  7.505 

 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 = 4.016 (BCF = 1.036e+004)
       log Kow used: 7.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.298E+008  hours   (2.208E+007 days)
    Half-Life from Model Lake :  5.78E+009  hours   (2.408E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00587         1.77         1000       
   Water     0.734           4.32e+003    1000       
   Soil      42.8            8.64e+003    1000       
   Sediment  56.5            3.89e+004    0          
     Persistence Time: 1.14e+004 hr




                    

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