ChemSpider 2D Image | MRS1220 | C21H14ClN5O2

MRS1220

  • Molecular FormulaC21H14ClN5O2
  • Average mass403.821 Da
  • Monoisotopic mass403.083588 Da
  • ChemSpider ID348848

More details:

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

183721-15-5 [RN]
9-Chloro-2-(2-furanyl)-5-((phenylacetyl)amino)-[1,2,4]triazolo[1,5-c]quinazoline
Benzeneacetamide, N-[9-chloro-2-(2-furanyl)[1,2,4]triazolo[1,5-c]quinazolin-5-yl]- [ACD/Index Name]
MFCD01321046
MRS1220
N-(9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)-2-phenylacetamide
N-[9-Chlor-2-(2-furyl)[1,2,4]triazolo[1,5-c]chinazolin-5-yl]-2-phenylacetamid [German] [ACD/IUPAC Name]
N-[9-Chloro-2-(2-furyl)[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-phenylacetamide [ACD/IUPAC Name]
N-[9-Chloro-2-(2-furyl)[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-phénylacétamide [French] [ACD/IUPAC Name]
N-[9-chloro-2-(furan-2-yl)[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-phenylacetamide
More...

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

MRS 1220 [DBID]
M228_SIGMA [DBID]
NCGC00025048-01 [DBID]
NCI60_034241 [DBID]
NSC695674 [DBID]
Tocris-1217 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      Soluble to 100 mM in DMSO Tocris Bioscience 1217
      Soluble to 100 mM in DMSO with gentle warming Tocris Bioscience 1217
      Soluble to 20 mM in DMSO with gentle warming Tocris Bioscience 1217
  • Miscellaneous

    • Safety:

      Sold with the permission of the NIH, US Patent 60/029,855 Tocris Bioscience 1217

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1217
      A potent and highly selective antagonist at the human A3 adenosine receptor (Ki values are 0.65, 305, and 52 nM at hA3, rA1 and rA2A respectively. Displays an IC50 value > 1 ?M for inhibition of bindi ng to rat A3 receptors). Tocris Bioscience 1217
      A potent and highly selective antagonist at the human A3 adenosine receptor (Ki values are 0.65, 305, and 52 nM at hA3, rA1 and rA2A respectively. Displays an IC50 value > 1 ?M for inhibition of binding to rat A3 receptors). Tocris Bioscience 1217
      A potent and highly selective antagonist at the human A3 adenosine receptor (Ki values are 0.65, 305, and 52 nM at hA3, rA1 and rA2A respectively. Displays an IC50 value > 1 muM for inhibition of binding to rat A3 receptors). Tocris Bioscience 1217
      Adenosine A3 Receptors Tocris Bioscience 1217
      Adenosine Receptors Tocris Bioscience 1217
      Highly potent, selective hA3 antagonist Tocris Bioscience 1217

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.744
Molar Refractivity: 109.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 280.33
ACD/KOC (pH 5.5): 1965.56
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 254.78
ACD/KOC (pH 7.4): 1786.45
Polar Surface Area: 85 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 61.6±7.0 dyne/cm
Molar Volume: 270.6±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-014  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  0.03408
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.835E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -12.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7658
   Biowin2 (Non-Linear Model)     :   0.5809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9931  (months      )
   Biowin4 (Primary Survey Model) :   3.2416  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3218
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0874
 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):  1.75E-009 Pa (1.31E-011 mm Hg)
  Log Koa (Koawin est  ): 17.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E+003 
       Octanol/air (Koa) model:  2.56E+004 
   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 =  82.8150 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.550 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    :  2.407E+006
      Log Koc:  6.382 

 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 = 2.744 (BCF = 554.7)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.7E+011  hours   (7.084E+009 days)
    Half-Life from Model Lake : 1.855E+012  hours   (7.728E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.00375         3.1          1000       
   Water     7.94            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  7.31            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

Click to predict properties on the Chemicalize site


Advertisement