ChemSpider 2D Image | 1,9-Pyrazoloanthrone | C14H8N2O

1,9-Pyrazoloanthrone

  • Molecular FormulaC14H8N2O
  • Average mass220.226 Da
  • Monoisotopic mass220.063660 Da
  • ChemSpider ID8201

More details:






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

1,9-Pyrazoloanthrone
1,6-dihydrodibenzo[cd,g]indazol-6-one
204-955-6 [EINECS]
anthra[1,9-cd]pyrazol-6(2H)-one
Dibenz[cd,g]indazol-6(2H)-one [ACD/Index Name]
Dibenzo[cd,g]indazol-6(2H)-on [German] [ACD/IUPAC Name]
Dibenzo[cd,g]indazol-6(2H)-one [ACD/IUPAC Name]
Dibenzo[cd,g]indazol-6(2H)-one [French] [ACD/IUPAC Name]
SP600125
1,9,PYRAZOLEANTHRONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS220090 [DBID]
AIDS-220090 [DBID]
BAS 00719687 [DBID]
Bio1_000335 [DBID]
Bio1_000824 [DBID]
Bio1_001313 [DBID]
Bio2_000373 [DBID]
Bio2_000853 [DBID]
BRN 0746890 [DBID]
C.I. 70300 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2519
      H303;H313;H317;H333;H334;H335;H383 Axon Medchem 2519
      no pictogram Axon Medchem 2519
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P350 Axon Medchem 2519
      Warning Axon Medchem 2519
    • Bio Activity:

      Antineoplastic agent Zerenex Molecular [ZBioX-0719]
      Enzymes Tocris Bioscience 1496
      JNK MedChem Express HY-12041
      Kinases Tocris Bioscience 1496
      MAPK MedChem Express HY-12041
      MAPK ; MedChem Express HY-12041
      MAPK Family Tocris Bioscience 1496
      Selective JNK inhibitor Tocris Bioscience 1496
      Selective JNK inhibitor. Competitively and reversibly inhibits JNK1, 2 and 3 (IC50 = 40 - 90 nM) with negligible activity at ERK2, p38? and a range of enzymes. Active in vivo. Exhibits reduced selecti vity over other protein kinases under certain conditions. Protects renal tubular epithelial cells against ischemia/reperfusion-induced apoptosis. Prevents BMP9-induced osteogenic differentiation of MS Cs. Essential component of medium for maintaining stem cells in naive pluripotent state. Available as part of the MAPK Inhibitor Tocriset™. Tocris Bioscience 1496
      Selective JNK inhibitor. Competitively and reversibly inhibits JNK1, 2 and 3 (IC50 = 40 - 90 nM) with negligible activity at ERK2, p38? and a range of enzymes. Active in vivo. Exhibits reduced selectivity over other protein kinases under certain conditions. Protects renal tubular epithelial cells against ischemia/reperfusion-induced apoptosis. Prevents BMP9-induced osteogenic differentiation of MSCs. Essential component of medium for maintaining stem cells in naive pluripotent state. Available as part of the MAPK Inhibitor Tocriset?. Tocris Bioscience 1496
      Selective JNK inhibitor. Competitively and reversibly inhibits JNK1, 2 and 3 (IC50 = 40 - 90 nM) with negligible activity at ERK2, p38beta and a range of enzymes. Active in vivo. Exhibits reduced selectivity over other protein kinases under certain conditions. Protects renal tubular epithelial cells against ischemia/reperfusion-induced apoptosis. Prevents BMP9-induced osteogenic differentiation of MSCs. Essential component of medium for maintaining stem cells in naive pluripotent state. Available as part of the MAPK Inhibitor Tocriset?. Tocris Bioscience 1496
      SP600125 is a broad-spectrum JNK inhibitor for JNK1, JNK2 and JNK3 with IC50 of 40 nM, 40 nM and 90 nM, respectively; 10-fold greater selectivity against MKK4, 25-fold greater selectivity against MKK3, MKK6, PKB, and PKC?, and 100-fold selectivity against ERK2, p38, Chk1, EGFR etc.; IC50 value: 40/40/90 nM(JNK1/2/3) [1]; Target: JNK; in vitro: SP600125 is originally characterized as a selective ATP-competitive inhibitor of c-Jun N-terminal kinase JNK. MedChem Express HY-12041
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 489.3±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 246.8±26.5 °C
Index of Refraction: 1.799
Molar Refractivity: 64.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 112.69
ACD/KOC (pH 5.5): 1024.13
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 112.69
ACD/KOC (pH 7.4): 1024.08
Polar Surface Area: 46 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 80.9±3.0 dyne/cm
Molar Volume: 150.5±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-008  (Modified Grain method)
    Subcooled liquid VP: 8.17E-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):  10.99
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.799E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -8.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6495
   Biowin2 (Non-Linear Model)     :   0.3609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6900  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5078  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2322
   Biowin6 (MITI Non-Linear Model):   0.1036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2238
 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):  0.000109 Pa (8.17E-007 mm Hg)
  Log Koa (Koawin est  ): 11.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0275 
       Octanol/air (Koa) model:  0.0817 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.499 
       Mackay model           :  0.688 
       Octanol/air (Koa) model:  0.867 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9480 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.593 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717.8
      Log Koc:  2.856 

 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 = 0.610 (BCF = 4.074)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.918E+007  hours   (7.992E+005 days)
    Half-Life from Model Lake : 2.092E+008  hours   (8.718E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.000832        9.18         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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