ChemSpider 2D Image | CGS-15943 | C13H8ClN5O

CGS-15943

  • Molecular FormulaC13H8ClN5O
  • Average mass285.689 Da
  • Monoisotopic mass285.041748 Da
  • ChemSpider ID2589

More details:






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

[1,2,4]Triazolo[1,5-c]quinazolin-5-amine, 9-chloro-2-(2-furanyl)- [ACD/Index Name]
9-Chlor-2-(2-furyl)[1,2,4]triazolo[1,5-c]chinazolin-5-amin [German] [ACD/IUPAC Name]
9-Chloro-2-(2-furyl)[1,2,4]triazolo[1,5-c]quinazolin-5-amine [ACD/IUPAC Name]
9-Chloro-2-(2-furyl)[1,2,4]triazolo[1,5-c]quinazolin-5-amine [French] [ACD/IUPAC Name]
CGS-15943 [Wiki]
(1,2,4)Triazolo(1,5-c)quinazolin-5-amine, 9-chloro-2-(2-furanyl)-
[1,2,4]Triazolo[1,5-c]quinazolin-5-amine,9-chloro-2-(2-furanyl)-
[457893-92-4]
104615-18-1 [RN]
105125-03-9 [RN]
More...

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

CGS 15943 [DBID]
C199_SIGMA [DBID]
EU-0100324 [DBID]
Lopac-C-199 [DBID]
NCGC00015193-01 [DBID]
NCGC00025264-01 [DBID]
Tocris-1699 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of triazoloquinazolines that is [1,2,4]triazolo[1,5-<ital>c</ital>]quinazoline substited at positions 2, 5 and 9 by furan-2-yl, amino and chloro groups respectively. A potent ant agonist at adenosine A<smallsub>1</smallsub> and adenosine A<smallsub>2A</smallsub> receptors. ChEBI CHEBI:131351
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1699
      Adenosine Receptors Tocris Bioscience 1699
      Non-selective Adenosine Tocris Bioscience 1699
      Potent adenosine receptor antagonist Tocris Bioscience 1699
      Potent adenosine receptor antagonist (Ki values are 3.5, 4.2, 16 and 51 nM for human A1, A2A, A2B and A3 receptors respectively). Orally active in vivo. Tocris Bioscience 1699

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.840
Molar Refractivity: 73.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.84
ACD/KOC (pH 5.5): 346.94
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.84
ACD/KOC (pH 7.4): 346.95
Polar Surface Area: 82 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 74.4±7.0 dyne/cm
Molar Volume: 165.4±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-009  (Modified Grain method)
    Subcooled liquid VP: 1.79E-007 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):  4.614
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  378.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.224E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -8.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1954
   Biowin2 (Non-Linear Model)     :   0.0069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2263  (months      )
   Biowin4 (Primary Survey Model) :   3.1618  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2400
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4166
 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):  2.39E-005 Pa (1.79E-007 mm Hg)
  Log Koa (Koawin est  ): 11.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  0.146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.82 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  0.921 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.3706 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.713E+004
      Log Koc:  4.827 

 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 = 1.462 (BCF = 28.98)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.734E+007  hours   (1.556E+006 days)
    Half-Life from Model Lake : 4.074E+008  hours   (1.697E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.00103         2.41         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.193           1.3e+004     0          
     Persistence Time: 2.56e+003 hr




                    

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