ChemSpider 2D Image | 7-(Benzoylamino)-4-methyl-9-oxo-4,9-dihydropyrazolo[5,1-b]quinazoline-2-carboxylic acid | C19H14N4O4

7-(Benzoylamino)-4-methyl-9-oxo-4,9-dihydropyrazolo[5,1-b]quinazoline-2-carboxylic acid

  • Molecular FormulaC19H14N4O4
  • Average mass362.339 Da
  • Monoisotopic mass362.101501 Da
  • ChemSpider ID8060979

More details:

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

7-(Benzoylamino)-4-methyl-9-oxo-4,9-dihydropyrazolo[5,1-b]chinazolin-2-carbonsäure [German] [ACD/IUPAC Name]
7-(Benzoylamino)-4-methyl-9-oxo-4,9-dihydropyrazolo[5,1-b]quinazoline-2-carboxylic acid [ACD/IUPAC Name]
Acide 7-(benzoylamino)-4-méthyl-9-oxo-4,9-dihydropyrazolo[5,1-b]quinazoline-2-carboxylique [French] [ACD/IUPAC Name]
Pyrazolo[5,1-b]quinazoline-2-carboxylic acid, 7-(benzoylamino)-4,9-dihydro-4-methyl-9-oxo- [ACD/Index Name]
[77422-99-2] [RN]
77422-99-2 [RN]
7-benzamido-4-methyl-9-oxo-4,9-dihydropyrazolo[5,1-b]quinazoline-2-carboxylic acid
7-benzamido-4-methyl-9-oxopyrazolo[5,1-b]quinazoline-2-carboxylic acid
7-Benzoylamino-4-methyl-9-oxo-4,9-dihydro-pyrazolo[5,1-b]quinazoline-2-carboxylic acid
PD 90780
More...

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

CCRIS 4693 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      A nonpeptide inhibitor of NGF binding to p75NTR (IC50 ~ 1 ?M in CHO cells); binds NGF, not p75NTR. Affinity maybe altered by the presence of TrkA receptors. Neuroprotective. Tocris Bioscience 5101
      A nonpeptide inhibitor of NGF binding to p75NTR (IC50 ~ 1 muM in CHO cells); binds NGF, not p75NTR. Affinity maybe altered by the presence of TrkA receptors. Neuroprotective. Tocris Bioscience 5101
      Enzyme-Linked Receptors Tocris Bioscience 5101
      Inhibits NGF binding to p75NTR Tocris Bioscience 5101
      Receptor Tyrosine Kinases (RTKs) Tocris Bioscience 5101
      Trk Receptors Tocris Bioscience 5101

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: 1.729
Molar Refractivity: 97.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.69
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 65.0±7.0 dyne/cm
Molar Volume: 243.6±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74E-014  (Modified Grain method)
    Subcooled liquid VP: 2.99E-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):  0.1739
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.848E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -17.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8849
   Biowin2 (Non-Linear Model)     :   0.9278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1993  (months      )
   Biowin4 (Primary Survey Model) :   3.2550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1273
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2613
 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):  3.99E-009 Pa (2.99E-011 mm Hg)
  Log Koa (Koawin est  ): 21.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  753 
       Octanol/air (Koa) model:  1.92E+009 
   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 = 201.7848 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  31.12
      Log Koc:  1.493 

 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: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.097E+016  hours   (1.707E+015 days)
    Half-Life from Model Lake :  4.47E+017  hours   (1.862E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       6.98e-009       1.27         1000       
   Water     8.57            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.22            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

Click to predict properties on the Chemicalize site


Advertisement