ChemSpider 2D Image | Nilvadipine | C19H19N3O6

Nilvadipine

  • Molecular FormulaC19H19N3O6
  • Average mass385.371 Da
  • Monoisotopic mass385.127380 Da
  • ChemSpider ID4338

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

2-Cyano-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3-Methyl 5-(1-Methylethyl) Ester
2-Cyano-6-méthyl-4-(3-nitrophényl)-1,4-dihydro-3,5-pyridinedicarboxylate de 5-isopropyle et de 3-méthyle [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 2-cyano-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-, 3-methyl 5-(1-methylethyl) ester [ACD/Index Name]
3-methyl 5-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
5-Isopropyl 3-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
5-Isopropyl 3-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
5-Isopropyl-3-methyl-2-cyan-6-methyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
5-Isopropyl-3-methyl-2-cyano-1,4-dihydro-6-methyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate
Escor
Isopropyl 6-Cyano-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0214FUT37J [DBID]
BRN 3572609 [DBID]
CL-287389 [DBID]
D01908 [DBID]
FK 235 [DBID]
FK-235 [DBID]
FR 34235 [DBID]
FR-34235 [DBID]
SKF 102362 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      C08CA10 Wikidata Q7037489
    • Target Organs:

      Calcium Channel inhibitor TargetMol T1422
    • Drug Status:

      approved BIONET-Key Organics KS-1303
    • Bio Activity:

      Calcium Channel MedChem Express HY-14284
      Calcium Channel TargetMol T1422
      Enzymes Tocris Bioscience 5711
      Kinases Tocris Bioscience 5711
      Membrane Tranporter/Ion Channel; MedChem Express HY-14284
      Membrane Transporter/Ion Channel TargetMol T1422
      Nilvadipine(FR34235) is a calcium channel blocker for treatment of hypertension. MedChem Express
      Syk inhibitor. Blocks A? production, APP? secretion and reduces BACE-1 expression in CHO cells over-expressing A? in vitro. Enhances clearance of A? across the blood brain barrier in vivo. Reduces bra in A? levels in a mouse tauopathy model. Also L-type calcium channel blocker and antihypertensive. Tocris Bioscience 5711
      Syk inhibitor. Blocks A? production, APP? secretion and reduces BACE-1 expression in CHO cells over-expressing A? in vitro. Enhances clearance of A? across the blood brain barrier in vivo. Reduces brain A? levels in a mouse tauopathy model. Also L-type calcium channel blocker and antihypertensive. Tocris Bioscience 5711
      Syk inhibitor. Blocks Abeta production, APPbeta secretion and reduces BACE-1 expression in CHO cells over-expressing Abeta in vitro. Enhances clearance of Abeta across the blood brain barrier in vivo. Reduces brain Abeta levels in a mouse tauopathy model. Also L-type calcium channel blocker and antihypertensive. Tocris Bioscience 5711
      Syk Kinase Tocris Bioscience 5711
      Syk kinase inhibitor; inhibits A? production Tocris Bioscience 5711
      Syk kinase inhibitor; inhibits Abeta production Tocris Bioscience 5711
  • Gas Chromatography
    • Retention Index (Kovats):

      2729.22 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 240 C; End T: 275 C; End time: 1 min; Start time: 1 min; CAS no: 75530686; Active phase: SPB-1; Phase thickness: 2 um; Data type: Kovats RI; Authors: Wachowiak, R.; Strach, B.; Kopatka, P., Analiza toksykologiczna wybranych pochodnych 1,4-dihydropirydyny w diagnostyce zatruc. Toxicological analysis of selected 1,4-dihydropyridyne calcium channel blockers in the diagnosis of intoxications, Arch. Med. Sad. Krym., 55, 2005, 47-54.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 526.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.3±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 97.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 166.79
ACD/KOC (pH 5.5): 1355.93
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 166.79
ACD/KOC (pH 7.4): 1355.93
Polar Surface Area: 134 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 290.0±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-010  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  70.1
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3260.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.657E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -14.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1229
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5508  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1445
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1958
 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):  3.12E-006 Pa (2.34E-008 mm Hg)
  Log Koa (Koawin est  ): 16.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  9.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9324 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.897 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.706875 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.007 Hrs
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1310
      Log Koc:  3.117 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.538E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.208  years  
  Kb Half-Life at pH 7:      62.075  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.179 (BCF = 15.09)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.281E+012  hours   (2.617E+011 days)
    Half-Life from Model Lake : 6.852E+013  hours   (2.855E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       8.34e-008       1.6          1000       
   Water     16.6            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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