ChemSpider 2D Image | pp3 | C11H9N5

pp3

  • Molecular FormulaC11H9N5
  • Average mass211.223 Da
  • Monoisotopic mass211.085800 Da
  • ChemSpider ID4713

More details:

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

1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-phenyl- [ACD/Index Name]
1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
1-Phényl-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
5334-30-5 [RN]
PP 3
pp3
[5334-30-5] [RN]
1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine
More...

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

BAS 00556750 [DBID]
CCRIS 4693 [DBID]
MFCD00022901 [DBID]
MLS000054252 [DBID]
NSC1401 [DBID]
SMR000065878 [DBID]
ZINC00085330 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L07125

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB1336
      Enzymes Tocris Bioscience 2794
      Kinases Tocris Bioscience 2794
      Negative control for PP 2 (Cat. No. 1407) Tocris Bioscience 2794
      Negative control for the Src kinase inhibitor PP 2 (Cat. No. 1407). Inhibits EGFR kinase (IC50 = 2.7 ?M). Tocris Bioscience 2794
      Negative control for the Src kinase inhibitor PP 2 (Cat. No. 1407). Inhibits EGFR kinase (IC50 = 2.7 muM). Tocris Bioscience 2794
      Negative control for the Src kinase inhibitor, PP 2. Inhibits EGFR kinase (IC50 = 2.7 muM). Active Analog also available. Tocris Bioscience 2794
      PP 2 (Src kinase inhibitor) negative control. Does not inhibit Src family kinases. Inhibits EGFR kinase and CK1&delta; (IC<sub>50</sub> values are 2.7 and 9.9 &micro;M respectively). Hello Bio HB1336
      PP 2 negative control Hello Bio HB1336
      Receptors & Transporters/Enzyme-linked (Catalytic) Hello Bio HB1336
      Src Family Kinases Tocris Bioscience 2794
      Src Kinases Tocris Bioscience 2794
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 364.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 173.9±25.9 °C
Index of Refraction: 1.770
Molar Refractivity: 60.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.20
ACD/KOC (pH 5.5): 155.41
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.47
ACD/KOC (pH 7.4): 160.63
Polar Surface Area: 70 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 65.7±7.0 dyne/cm
Molar Volume: 145.9±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-007  (Modified Grain method)
    Subcooled liquid VP: 9.21E-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):  4971
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0726e+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 :   2.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.862E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -13.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5413
   Biowin2 (Non-Linear Model)     :   0.4754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6194  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4395  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0164
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1084
 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):  0.00123 Pa (9.21E-006 mm Hg)
  Log Koa (Koawin est  ): 15.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00244 
       Octanol/air (Koa) model:  262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0811 
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.3873 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  746.2
      Log Koc:  2.873 

 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 = 0.099 (BCF = 1.257)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.39E+012  hours   (1.413E+011 days)
    Half-Life from Model Lake : 3.698E+013  hours   (1.541E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.58e-009       1.26         1000       
   Water     40.2            900          1000       
   Soil      59.7            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

Click to predict properties on the Chemicalize site


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