ChemSpider 2D Image | Milrinone | C12H9N3O

Milrinone

  • Molecular FormulaC12H9N3O
  • Average mass211.219 Da
  • Monoisotopic mass211.074554 Da
  • ChemSpider ID4052

More details:



Featured data source



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

[3,4'-Bipyridine]-5-carbonitrile, 1,6-dihydro-2-methyl-6-oxo- [ACD/Index Name]
[3,4'-Bipyridine]-5-carbonitrile, 6-hydroxy-2-methyl- [ACD/Index Name]
1,2-Dihydro-6-methyl-2-oxo-5-(4-pyridinyl)nicotinonitrile
1,6-dihydro-2-methyl-6-oxo-(3,4′-bipyridine)-5-carbonitrile
278-903-6 [EINECS]
2-Methyl-6-oxo-1,6-dihydro-3,4'-bipyridin-5-carbonitril [German] [ACD/IUPAC Name]
2-Methyl-6-oxo-1,6-dihydro-3,4'-bipyridine-5-carbonitrile [ACD/IUPAC Name]
2-Méthyl-6-oxo-1,6-dihydro-3,4'-bipyridine-5-carbonitrile [French] [ACD/IUPAC Name]
6-Hydroxy-2-methyl-3,4'-bipyridin-5-carbonitril [German] [ACD/IUPAC Name]
6-Hydroxy-2-methyl-3,4'-bipyridine-5-carbonitrile [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

WIN 47203 [DBID]
BRN 3546821 [DBID]
C07224 [DBID]
CCRIS 3795 [DBID]
CCRIS 4693 [DBID]
D00417 [DBID]
EU-0100737 [DBID]
Lopac-M-4659 [DBID]
M4659_SIGMA [DBID]
MLS000028818 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-15401]
      white powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 91 mg kg-1, SCU-RAT LD50 58 mg kg-1, ORL-MUS LD50 137 mg kg-1, ORL-RBT LD50 40 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-15401]
      20/21/36/37/39 Novochemy [NC-15401]
      23/24/25 LKT Labs [M3344]
      C01CE02 Wikidata Q847399
      Danger Biosynth W-104284
      GHS06 Biosynth W-104284
      GHS07; GHS09 Novochemy [NC-15401]
      H301 H311 H331 LKT Labs [M3344]
      H301; H311; H331 Biosynth W-104284
      H332; H403 Novochemy [NC-15401]
      IRRITANT Matrix Scientific 085247
      P261; P280; P301+P310; P311 Biosynth W-104284
      P301+P310; P337+P313 Novochemy [NC-15401]
      R52/53 Novochemy [NC-15401]
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      T Abblis Chemicals AB1009542
      T LKT Labs [M3344]
      UN 2811 6.1/PG 3 LKT Labs [M3344]
      Warning Novochemy [NC-15401]
    • Target Organs:

      PDE inhibitor TargetMol T1096
    • Chemical Class:

      A member of the class of bipyridines that is 2-pyridone which is substituted at positions 3, 5, and 6 by cyano, pyrid-4-yl, and methyl groups, respectively. It is used (particularly intravenously, as the lactate) for the short-term management of severe heart failure. ChEBI CHEBI:50693
    • Therapeutical Effect:

      cardiotonic Microsource [01505489]
    • Drug Status:

      USP, INN, BAN Microsource [01505489]
    • Compound Source:

      synthetic; WIN-47203-2 Microsource [01505489]
    • Bio Activity:

      Enzymes Tocris Bioscience 1504
      Metabolic Enzyme/Protease; MedChem Express HY-14252
      Metabolism TargetMol T1096
      Milrinone(Win 47203) is a PDE3 inhibitor that increases intracellular cyclic adenosine monophosphate resulting in improved ventricular function and vasodilation. MedChem Express
      Milrinone(Win 47203) is a PDE3 inhibitor that increases intracellular cyclic adenosine monophosphate resulting in improved ventricular function and vasodilation.;IC50 Value: 2 mM( inhibiting human platelet aggregation) [3];Target: PDE3;In vitro: Milrinone inhibited PDE4 in addition to PDE3 activity. In isolated rabbit cardiomyocytes, milrinone (>10 microM) caused greater elevations in intracellular cAMP and calcium than cilostazol [1]. cilostazol and milrinone were equally effective in inhibiting human platelet aggregation with a median inhibitory concentration (IC50) of 0.9 and 2 microM, respectively. In rabbit ventricular myocytes, however, cilostazol elevated cAMP levels to a significantly lesser extent (p < 0.05 vs. milrinone) [3].;In vivo: Increased blood concentrations of milrinone were associated with increased inhibition of ADP and AA-induced platelet activation (P < 0.0001). Milrinone at a blood concentration of 300 ng/mL markedly impaired the platelet activation response MedChem Express HY-14252
      PDE TargetMol T1096
      PDE3 inhibitor Tocris Bioscience 1504
      Phosphodiesterases Tocris Bioscience 1504
      Potent cAMP phosphodiesterase inhibitor (IC50 = 56 nM for inhibition of PDE III). Has inotropic and vasodilator effects following oral or intravenous administration in vivo. Also available as part of the Phosphodiesterase Inhibitor Tocriset™. Tocris Bioscience 1504
      Potent cAMP phosphodiesterase inhibitor (IC50 = 56 nM for inhibition of PDE III). Has inotropic and vasodilator effects following oral or intravenous administration in vivo. Also available as part of the Phosphodiesterase Inhibitor Tocriset?. Tocris Bioscience 1504
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 448.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 225.2±28.7 °C
Index of Refraction: 1.622
Molar Refractivity: 57.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 28.19
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.94
Polar Surface Area: 66 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 164.0±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-008  (Modified Grain method)
    MP  (exp database):  >300 deg C
    Subcooled liquid VP: 1.33E-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):  2067
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.249E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -13.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0096
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3816  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6645  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2880
   Biowin6 (MITI Non-Linear Model):   0.0844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3745
 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):  0.000177 Pa (1.33E-006 mm Hg)
  Log Koa (Koawin est  ): 14.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  38.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5599 E-12 cm3/molecule-sec
      Half-Life =     0.687 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.249 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.159000 E-17 cm3/molecule-sec
      Half-Life =     0.363 Days (at 7E11 mol/cm3)
      Half-Life =      8.707 Hrs
   Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1176
      Log Koc:  3.070 

 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 = 0.204 (BCF = 1.6)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.668E+011  hours   (1.528E+010 days)
    Half-Life from Model Lake : 4.001E+012  hours   (1.667E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       5.27e-008       5.7          1000       
   Water     38.5            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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