ChemSpider 2D Image | MFCD00834620 | C17H15N3O

MFCD00834620

  • Molecular FormulaC17H15N3O
  • Average mass277.320 Da
  • Monoisotopic mass277.121521 Da
  • ChemSpider ID97227

More details:






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

[8-(Benzyloxy)-2-methylimidazo[1,2-a]pyridin-3-yl]acetonitril [German] [ACD/IUPAC Name]
[8-(Benzyloxy)-2-methylimidazo[1,2-a]pyridin-3-yl]acetonitrile [ACD/IUPAC Name]
[8-(Benzyloxy)-2-méthylimidazo[1,2-a]pyridin-3-yl]acétonitrile [French] [ACD/IUPAC Name]
2-METHYL-8-(PHENYLMETHOXY)IMIDAZO[1,2-A]PYRIDINE-3-ACETONITRILE
76081-98-6 [RN]
Imidazo[1,2-a]pyridine-3-acetonitrile, 2-methyl-8-(phenylmethoxy)- [ACD/Index Name]
MFCD00834620
(8-Benzyloxy-2-methyl-imidazo[1,2-a]pyridin-3-yl)-acetonitrie
(8-Benzyloxy-2-methyl-imidazo[1,2-a]pyridin-3-yl)-acetonitrile
[76081-98-6]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SCH 28080 [DBID]
SCH-28080 [DBID]
00427X161I [DBID]
EU-0100439 [DBID]
Lopac-S-4443 [DBID]
NCGC00015953-01 [DBID]
NCGC00025259-01 [DBID]
S4443_SIGMA [DBID]
Tocris-1690 [DBID]
UNII:00427X161I [DBID]
More...
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      ATPase Tocris Bioscience 1690
      ATPases/GTPases Tocris Bioscience 1690
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB1124
      Enzymes Tocris Bioscience 1690
      Enzymes/ATPase / GTPase Hello Bio HB1124
      H+,K+-ATPase inhibitor Tocris Bioscience 1690
      Potent and competitive gastric K<sup>+</sup> / H<sup>+</sup> -ATPase inhibitor (IC<sub>50</sub> = 20 nM). Competes against K<sup>+</sup> for the K<sup>+</sup> recognition site. Able to distinguish different types of ATPases. Displays antiulcer, antisecretory and cytoprotective properties. Hello Bio HB1124
      Potent inhibitor of H+,K+-ATPase (IC50 = 20 nM); binds to the K+ recognition site and is competitive with respect to K+. Inhibits gastric acid secretion in vitro and in vivo. Tocris Bioscience 1690
      Potent, competitive gastric K<sup>+</sup> / H<sup>+</sup> -ATPase inhibitor Hello Bio HB1124

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 83.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 21.00
ACD/KOC (pH 5.5): 220.98
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.40
ACD/KOC (pH 7.4): 688.33
Polar Surface Area: 50 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 238.6±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-009  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  6.672
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.696E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -11.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2372
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3930  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3959  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1498
   Biowin6 (MITI Non-Linear Model):   0.0519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0824
 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):  1.44E-005 Pa (1.08E-007 mm Hg)
  Log Koa (Koawin est  ): 15.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.883 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.5383 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.795 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5827
      Log Koc:  3.765 

 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 = 2.123 (BCF = 132.7)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.789E+010  hours   (7.454E+008 days)
    Half-Life from Model Lake : 1.952E+011  hours   (8.132E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       4.74e-006       1.59         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.23            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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