ChemSpider 2D Image | (R)-Bay-K-8644 | C16H15F3N2O4

(R)-Bay-K-8644

  • Molecular FormulaC16H15F3N2O4
  • Average mass356.297 Da
  • Monoisotopic mass356.098389 Da
  • ChemSpider ID5037140

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4R)-2,6-Diméthyl-5-nitro-4-[2-(trifluorométhyl)phényl]-1,4-dihydro-3-pyridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
(R)-(+)-Bay-K-8644
(R)-Bay-K-8644
3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-, methyl ester, (4R)- [ACD/Index Name]
98791-67-4 [RN]
Methyl (4R)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridinecarboxylate [ACD/IUPAC Name]
Methyl (4R)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
Methyl-(4R)-2,6-dimethyl-5-nitro-4-[2-(trifluormethyl)phenyl]-1,4-dihydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
R(+)Bay K 8644
(+)-Bay K8644
More...

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

B132_SIGMA [DBID]
NCGC00025210-01 [DBID]
nchembio.79-comp32 [DBID]
Tocris-1546 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate in which the 4-position has (<stereo>R</stereo>)-configuration. ChEBI CHEBI:131349
      A methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate in which the 4-position has (R)-configuration. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:131349, CHEBI:131349

    • Bio Activity:

      Bay-K-8644 ((R)-(+)-) is a Ca2+ channel activator; L-type Ca2+ channel activator. MedChem Express
      Bay-K-8644 ((R)-(+)-) is a Ca2+ channel activator; L-type Ca2+ channel activator.; IC50 value:; Target: Ca2+ channel activator; S(-)-Bay K 8644 enhanced the peak amplitude of I (Ba) evoked by depolarizing pulses to +10 mV from a holding potential of -70 mV in a concentration-dependent manner (EC(50) = 32 nM), while R(+)-Bay K 8644 inhibited I (Ba) (IC(50) = 975 nM). MedChem Express HY-15125
      Ca2+-channel blocker (L-type) Tocris Bioscience 1545
      Calcium Channel MedChem Express HY-15125
      Calcium Channels Tocris Bioscience 1545
      Ion Channels Tocris Bioscience 1545
      L-type Ca2+-channel blocker with negative inotropic and vasodilatatory effects in vivo. Enantiomer showing opposite effects to the racemate (?)-Bay K 8644 (Cat. No. 1544) and (S)-(-)- enantiomer (Cat. No. 1546). Tocris Bioscience 1545
      L-type Ca2+-channel blocker with negative inotropic and vasodilatatory effects in vivo. Enantiomer showing opposite effects to the racemate (+/-)-Bay K 8644 (Cat. No. 1544) and (S)-(-)- enantiomer (Cat. No. 1546). Tocris Bioscience 1545
      L-type Ca2+-channel blocker with negative inotropic and vasodilatatory effects in vivo. Enantiomer showing opposite effects to the racemate (+/-)-Bay K 8644 and (S)-(-)- enantiomer. Racemate and (S)-(-)-Enantiomer also available. Tocris Bioscience 1545
      L-type Ca2+-channel blocker with negative inotropic and vasodilatatory effects in vivo. Enantiomer showing opposite effects to the racemate (±)-Bay K 8644 (Cat. No. 1544) and (S)-(-)- enantiomer (Cat. No. 1546). Tocris Bioscience 1545
      Membrane Tranporter/Ion Channel MedChem Express HY-15125
      Membrane Tranporter/Ion Channel; MedChem Express HY-15125
      Voltage-gated Calcium Channels Tocris Bioscience 1545

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

Density: 1.4±0.1 g/cm3
Boiling Point: 429.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 213.4±28.7 °C
Index of Refraction: 1.543
Molar Refractivity: 81.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 269.60
ACD/KOC (pH 5.5): 1912.13
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 269.60
ACD/KOC (pH 7.4): 1912.13
Polar Surface Area: 84 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 43.7±5.0 dyne/cm
Molar Volume: 259.7±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-007  (Modified Grain method)
    Subcooled liquid VP: 4.55E-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):  40.76
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.008 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.622E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -8.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4402
   Biowin2 (Non-Linear Model)     :   0.1241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9886  (months      )
   Biowin4 (Primary Survey Model) :   3.2630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1056
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4834
 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):  0.000607 Pa (4.55E-006 mm Hg)
  Log Koa (Koawin est  ): 11.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00495 
       Octanol/air (Koa) model:  0.0755 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.283 
       Octanol/air (Koa) model:  0.858 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.7894 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.226 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.133124 E-17 cm3/molecule-sec
      Half-Life =     0.141 Days (at 7E11 mol/cm3)
      Half-Life =      3.382 Hrs
   Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.956E+004
      Log Koc:  4.597 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.790 (BCF = 61.66)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.186E+006  hours   (3.411E+005 days)
    Half-Life from Model Lake : 8.931E+007  hours   (3.721E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.00081         2.22         1000       
   Water     9.9             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.433           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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