ChemSpider 2D Image | NSC 693868 | C9H7N5

NSC 693868

  • Molecular FormulaC9H7N5
  • Average mass185.185 Da
  • Monoisotopic mass185.070145 Da
  • ChemSpider ID388165

More details:

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

1H-Pyrazolo[3,4-b]chinoxalin-3-amin [German] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-b]quinoxalin-3-amine [ACD/Index Name] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-b]quinoxalin-3-amine [French] [ACD/Index Name] [ACD/IUPAC Name]
2H-Pyrazolo[3,4-b]quinoxalin-3-amine [ACD/Index Name] [ACD/IUPAC Name]
2H-Pyrazolo[3,4-b]quinoxalin-3-amine [French] [ACD/Index Name] [ACD/IUPAC Name]
2H-Pyrazolo[3,4-b]quinoxalin-3-amine(9CI)
3-AMINO-1H-PYRAZOLO[3,4-B]QUINOXALINE
40254-90-8 [RN]
56984-56-6 [RN]
9H-Pyrazolo[3,4-b]quinoxalin-3-amine [ACD/Index Name] [ACD/IUPAC Name]
More...

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

NCGC00025317-01 [DBID]
NCI60_033600 [DBID]
NSC693868 [DBID]
Tocris-1937 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cdk inhibitor. Also inhibits GSK-3 Tocris Bioscience 1937
      Cyclin-dependent Kinase Tocris Bioscience 1937
      Enzymes Tocris Bioscience 1937
      Inhibitor of cyclin-dependent kinases (cdks) and glycogen synthase kinase-3 (GSK-3). IC50 values are 0.6, 0.4 and 1 ?M for cdk1/cyclin B, cdk5/p25 and GSK-3 respectively. Tocris Bioscience 1937
      Inhibitor of cyclin-dependent kinases (cdks) and glycogen synthase kinase-3 (GSK-3). IC50 values are 0.6, 0.4 and 1 muM for cdk1/cyclin B, cdk5/p25 and GSK-3 respectively. Tocris Bioscience 1937
      Kinases Tocris Bioscience 1937

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

Density: 1.6±0.1 g/cm3
Boiling Point: 522.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 303.0±15.9 °C
Index of Refraction: 1.900
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 13.80
ACD/KOC (pH 5.5): 225.45
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 5.16
ACD/KOC (pH 7.4): 84.24
Polar Surface Area: 80 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 111.0±3.0 dyne/cm
Molar Volume: 117.9±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) =  -0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.65E-008  (Modified Grain method)
    Subcooled liquid VP: 2.75E-006 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):  592.9
       log Kow used: -0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3337e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.144E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.56  (KowWin est)
  Log Kaw used:  -12.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4256
   Biowin2 (Non-Linear Model)     :   0.1783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6550  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0364
   Biowin6 (MITI Non-Linear Model):   0.0275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1765
 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):  0.000367 Pa (2.75E-006 mm Hg)
  Log Koa (Koawin est  ): 12.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00818 
       Octanol/air (Koa) model:  0.245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.228 
       Mackay model           :  0.396 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.312 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  214.9
      Log Koc:  2.332 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.182E+011  hours   (4.926E+009 days)
    Half-Life from Model Lake :  1.29E+012  hours   (5.373E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.31e-007       1.28         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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