ChemSpider 2D Image | 3-methoxy-5-pyridin-2-ylethynylpyridine | C13H10N2O

3-methoxy-5-pyridin-2-ylethynylpyridine

  • Molecular FormulaC13H10N2O
  • Average mass210.231 Da
  • Monoisotopic mass210.079315 Da
  • ChemSpider ID8257380

More details:

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

3-Methoxy-5-(2-pyridinylethinyl)pyridin [German] [ACD/IUPAC Name]
3-Methoxy-5-(2-pyridinylethynyl)pyridine [ACD/IUPAC Name]
3-Méthoxy-5-(2-pyridinyléthynyl)pyridine [French] [ACD/IUPAC Name]
3-methoxy-5-(pyridin-2-ylethynyl)pyridine
3-methoxy-5-pyridin-2-ylethynylpyridine
Pyridine, 3-methoxy-5-[2-(2-pyridinyl)ethynyl]- [ACD/Index Name]
3-?methoxy-?5-?[2-?(2-?pyridinyl)?ethynyl]?-Pyridine
3-methoxy-5-(2-pyridin-2-ylethynyl)pyridine
3-METHOXY-5-[2-(PYRIDIN-2-YL)ETHYNYL]PYRIDINE
3-Methoxy-5-pyridin-2-ylethynyl-pyridine
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      GPCR/G protein; MedChem Express HY-12510
      Methoxy-PEPy is a potent and highly selective mGlu5 receptor antagonist with IC50 of 1 nM. MedChem Express
      Methoxy-PEPy is a potent and highly selective mGlu5 receptor antagonist with IC50 of 1 nM.;IC50 value: 1 nM [1];Target: mGlu5R inhibitorAdministration of [3H]methoxy-PEPy (50 microCi/kg i.v.) to mGlu5 receptor-deficient mice revealed binding at background levels in forebrain, whereas wild-type mice exhibited 14-fold higher binding in forebrain relative to cerebellum [2]. The calcium transients stimulated by these agonists were potently inhibited by reference allosteric mGlu5 antagonists - 2-methyl-6-(phenylethynyl)pyridine (MPEP), 3-[(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridine (MTEP) and 3-methoxy-5-(pyridine-2-ylethynyl)pyridine (methoxy-PEPy) (IC(50) ranges: 0.8-66 nM) [3]. MedChem Express HY-12510
      mGluR MedChem Express HY-12510

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

Density: 1.2±0.1 g/cm3
Boiling Point: 395.6±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 132.3±14.7 °C
Index of Refraction: 1.612
Molar Refractivity: 60.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.11
ACD/KOC (pH 5.5): 319.13
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.14
ACD/KOC (pH 7.4): 319.49
Polar Surface Area: 35 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 174.6±5.0 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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000275 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):  1296
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  687.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.742E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -9.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4702
   Biowin2 (Non-Linear Model)     :   0.2680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2481  (months      )
   Biowin4 (Primary Survey Model) :   3.5841  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2729
   Biowin6 (MITI Non-Linear Model):   0.0928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5486
 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):  0.0367 Pa (0.000275 mm Hg)
  Log Koa (Koawin est  ): 11.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-005 
       Octanol/air (Koa) model:  0.0546 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00295 
       Mackay model           :  0.0065 
       Octanol/air (Koa) model:  0.814 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0300 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.274 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.432000 E-17 cm3/molecule-sec
      Half-Life =     2.653 Days (at 7E11 mol/cm3)
      Half-Life =     63.667 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.483E+004
      Log Koc:  4.171 

 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 = 0.630 (BCF = 4.269)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.436E+008  hours   (5.985E+006 days)
    Half-Life from Model Lake : 1.567E+009  hours   (6.529E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       4.89e-005       7.54         1000       
   Water     29.3            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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