ChemSpider 2D Image | 4-[(6,7-Dimethoxy-4-quinazolinyl)amino]phenol | C16H15N3O3

4-[(6,7-Dimethoxy-4-quinazolinyl)amino]phenol

  • Molecular FormulaC16H15N3O3
  • Average mass297.309 Da
  • Monoisotopic mass297.111328 Da
  • ChemSpider ID3662

More details:






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

4-(4-hydroxyphenylamino)-6,7-dimethoxyquinazoline
4-[(6,7-Dimethoxy-4-chinazolinyl)amino]phenol [German] [ACD/IUPAC Name]
4-[(6,7-Dimethoxy-4-quinazolinyl)amino]phenol [ACD/IUPAC Name]
4-[(6,7-Diméthoxy-4-quinazolinyl)amino]phénol [French] [ACD/IUPAC Name]
4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol
Phenol, 4-[(6,7-dimethoxy-4-quinazolinyl)amino]- [ACD/Index Name]
[202475-60-3]
202475-60-3 [RN]
4-((6,7-dimethoxyquinazolin-4-yl)amino)phenol
4-(4'-Hydroxyphenyl)amino-6,7-dimethoxyquinazoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

nchembio873-comp12 [DBID]
ZINC00009851 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      JAK inhibitor TargetMol T2045
    • Bio Activity:

      JAK MedChem Express HY-15508
      JAK/STAT Signaling MedChem Express HY-15508
      JAK/STAT Signaling TargetMol T2045
      JAK/STAT Signaling; MedChem Express HY-15508
      JAK3 TargetMol T2045
      Janex-1 is a cell-permeable, reversible, potent, ATP-competitive, and specific inhibitor of JAK3 (IC50 = 78 ?M); has no effect on JAK1, JAK2, or Zap/Syk or SRC tyrosine kinases.; IC50 Value: 78 uM (JAK3)[1]; Target: JAK3; in vitro: WHI-P131, which showed potent JAK3-inhibitory activity (IC50 of 78 microM), did not inhibit JAK1 and JAK2, the ZAP/SYK family tyrosine kinase SYK, the TEC family tyrosine kinase BTK, the SRC family tyrosine kinase LYN, or the receptor family tyrosine kinase insulin receptor kinase, even at concentrations as high as 350 microM. MedChem Express HY-15508

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

Density: 1.3±0.1 g/cm3
Boiling Point: 468.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 236.9±27.3 °C
Index of Refraction: 1.689
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 18.45
ACD/KOC (pH 5.5): 206.13
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 52.92
ACD/KOC (pH 7.4): 591.21
Polar Surface Area: 77 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 222.5±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.74E-010  (Modified Grain method)
    Subcooled liquid VP: 5.53E-008 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):  156.3
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.83472 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.438E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -15.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7519
   Biowin2 (Non-Linear Model)     :   0.9076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3473  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1830
   Biowin6 (MITI Non-Linear Model):   0.0366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1679
 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):  7.37E-006 Pa (5.53E-008 mm Hg)
  Log Koa (Koawin est  ): 17.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.407 
       Octanol/air (Koa) model:  5.16E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.6919 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.442 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1942
      Log Koc:  3.288 

 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 = 1.023 (BCF = 10.54)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.998E+013  hours   (2.082E+012 days)
    Half-Life from Model Lake : 5.452E+014  hours   (2.272E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       3.85e-009       0.848        1000       
   Water     19.1            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.54e+003 hr




                    

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