ChemSpider 2D Image | Cilnidipine | C27H28N2O7

Cilnidipine

  • Molecular FormulaC27H28N2O7
  • Average mass492.520 Da
  • Monoisotopic mass492.189636 Da
  • ChemSpider ID4445338
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

132203-70-4 [RN]
2,6-Diméthyl-4-(3-nitrophényl)-1,4-dihydro-3,5-pyridinedicarboxylate de 2-méthoxyéthyle et de (2E)-3-phényl-2-propén-1-yle [French] [ACD/IUPAC Name]
2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-(2-methoxyethyl) ester O5-(3-phenylprop-2-enyl) ester
2-Methoxyethyl (2E)-3-phenyl-2-propen-1-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
2-methoxyethyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
2-Methoxyethyl-(2E)-3-phenyl-2-propen-1-yl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-methoxyethyl (2E)-3-phenyl-2-propen-1-yl ester [ACD/Index Name]
6880
Atelec [Trade name]
Cilnidipine [INN] [JAN] [USAN] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

97T5AZ1JIP [DBID]
CHEBI:31399 [DBID]
UNII:97T5AZ1JIP [DBID]
C1493_SIGMA [DBID]
D01173 [DBID]
FRC 8653 [DBID]
FRC-8653 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      41 LKT Labs [C3446]
      C08CA14 Wikidata Q731525
      H318 LKT Labs [C3446]
      IRRITANT Matrix Scientific 093700
      None LKT Labs [C3446]
      Xi LKT Labs [C3446]
    • Target Organs:

      Calcium Channel TargetMol T0388
    • Chemical Class:

      A diesterified 1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium channel blocker, it is used as an antihypertensive. ChEBI CHEBI:31399
    • Bio Activity:

      Antihypertensive agent; Zerenex Molecular [ZBioX-0155]
      Ca2+ channel blocker (dual L/N-type) Tocris Bioscience 2629
      Calcium Channel MedChem Express HY-17404
      Calcium Channels Tocris Bioscience 2629
      Cilnidipine(FRC8653) is a dual L- and N-type calcium channel blocker and displays antihypertensive, sympatholytic and neuroprotective activity. MedChem Express http://www.medchemexpress.com/cisplatin.html, HY-17404
      Cilnidipine(FRC8653) is a dual L- and N-type calcium channel blocker and displays antihypertensive, sympatholytic and neuroprotective activity. ;IC50 value:;Target: calcium channelCilnidipine has displayed renal and vascular protective effects and improved baroreflex sensitivity in patients with hypertension. It has also demonstrated neuroprotective effects in a rat focal brain ischemia model by removing free radicals and activating the phosphatidylinositol 3-kinase pathway. MedChem Express HY-17404
      Dual L- and N-type calcium channel TargetMol T0388
      Dual L- and N-type calcium channel blocker that displays antihypertensive, sympatholytic and neuroprotective activity. Lowers mean blood pressure and reduces the size of cerebral infarction in the rat model of focal brain ischemia. Tocris Bioscience 2629
      Dual L- and N-type calcium channel blocker that displays antihypertensive, sympatholytic and neuroprotective activity. Lowers mean blood pressure and reduces the size of cerebral infarction in the rat model of focal brain ischemia. Tocris Bioscience 2629
      Dual L/N-type Ca2+ channel antagonist Tocris Bioscience [2629]
      Ion Channels Tocris Bioscience 2629
      Membrane Transporter/Ion Channel MedChem Express HY-17404
      Membrane Transporter/Ion Channel TargetMol T0388
      Membrane Transporter/Ion Channel; MedChem Express HY-17404
      Voltage-gated Calcium Channels Tocris Bioscience 2629

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

Density: 1.2±0.1 g/cm3
Boiling Point: 652.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 348.5±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 134.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5666.20
ACD/KOC (pH 5.5): 16906.01
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5673.35
ACD/KOC (pH 7.4): 16927.33
Polar Surface Area: 120 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 397.0±3.0 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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-013  (Modified Grain method)
    Subcooled liquid VP: 1.69E-010 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):  0.3219
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3895 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 :   6.68E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.125E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -14.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5456
   Biowin2 (Non-Linear Model)     :   0.8484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1845  (months      )
   Biowin4 (Primary Survey Model) :   3.4566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0076
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1441
 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):  2.25E-008 Pa (1.69E-010 mm Hg)
  Log Koa (Koawin est  ): 19.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  133 
       Octanol/air (Koa) model:  4.51E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.2193 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 188.8193 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.708 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.680 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.868750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    34.693748 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.987 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.793 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.862E+004
      Log Koc:  4.768 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.864E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.227  years  
  Kb Half-Life at pH 7:      22.267  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.918 (BCF = 828.5)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.945E+013  hours   (8.105E+011 days)
    Half-Life from Model Lake : 2.122E+014  hours   (8.842E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       2.55e-006       0.582        1000       
   Water     7.17            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  11.2            1.3e+004     0          
     Persistence Time: 3.22e+003 hr




                    

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