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ChemSpider 2D Image | Nifedipine | C17H18N2O6

Nifedipine

  • Molecular FormulaC17H18N2O6
  • Average mass346.335 Da
  • Monoisotopic mass346.116486 Da
  • ChemSpider ID4330

More details:



Featured data source



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

2,6-Dimethyl-3,5-dicarbomethoxy-4-(2-nitrophenyl)-1,4-dihydropyridine
2,6-Diméthyl-4-(2-nitrophényl)-1,4-dihydro-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
2,6-diméthyl-4-(2-nitrophényl)-1,4-dihydropyridine-3,5-dicarboxylate de diméthyle [French]
21829-25-4 [RN]
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, dimethyl ester [ACD/Index Name]
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, dimethyl ester (9CI)
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(o-nitrophenyl)-, dimethyl ester (8CI)
4-(2-Nitrophenyl)-2,6-dimethyl-3,5-dicarbomethoxy-1,4-dihydropyridine
Adalate [Trade name]
Adapress [Trade name]
More...

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

AIDS087985 [DBID]
AIDS-087985 [DBID]
Bay 1040 [DBID]
Bio1_000112 [DBID]
Bio1_000601 [DBID]
Bio1_001090 [DBID]
Bio2_000111 [DBID]
Bio2_000591 [DBID]
BRN 0497773 [DBID]
C07266 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/37/38 LKT Labs [N3228]
      5 Axon Medchem 2068
      GHS07 Biosynth Q-201471
      H302 Biosynth Q-201471
      H302 H315 H319 H335 LKT Labs [N3228]
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2068
      IRRITANT Matrix Scientific 058437
      no pictogram Axon Medchem 2068
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2068
      P301+P312; P330 Biosynth Q-201471
      Warning Biosynth Q-201471
      Warning Axon Medchem 2068
      Xn Abblis Chemicals AB1009450
      Xn, Xi LKT Labs [N3228]
    • Target Organs:

      Potassium Channel inhibitor; Calmodulin inhibitor;Calcium Channel inhibitor TargetMol T1146
    • Compound Source:

      synthetic Microsource [01500431]
    • Bio Activity:

      Ca2+ channel blocker (L-type) Tocris Bioscience 1075
      Calcium Channel MedChem Express HY-B0284
      Calcium Channels Tocris Bioscience 1075
      Coronary vasodilator; Zerenex Molecular [ZBioX-0600]
      Ion Channels Tocris Bioscience 1075
      L-type calcium channel blocker. Tocris Bioscience 1075
      Membrane Tranporter/Ion Channel MedChem Express HY-B0284
      Membrane Tranporter/Ion Channel; MedChem Express HY-B0284
      Membrane Transporter/Ion Channel TargetMol T1146
      Nifedipine(Adalat), a potent vasodilator agent with calcium antagonistic action. MedChem Express
      Nifedipine(Adalat), a potent vasodilator agent with calcium antagonistic action.; Target: Calcium Channel; Nifedipine has been formulated as both a long- and short-acting 1,4-dihydropyridine calcium channel blocker. MedChem Express HY-B0284
      Nifedipine(Adalat), a potent vasodilator agent with calcium antagonistic action.;Target: Calcium ChannelNifedipine has been formulated as both a long- and short-acting 1,4-dihydropyridine calcium channel blocker. It acts primarily on vascular smooth muscle cells by stabilizing voltage-gated L-type calcium channels in their inactive conformation. By inhibiting the influx of calcium in smooth muscle cells, nifedipine prevents calcium-dependent myocyte contraction and vasoconstriction. A second proposed mechanism for the drug's vasodilatory effects involves pH-dependent inhibition of calcium influx via inhibition of smooth muscle carbonic anhydrase. Nifedipine is used to treat hypertension and chronic stable angina. Nifedipine is a useful anti-anginal agent that also lowers blood pressure. Nifedipine is a dihydropyridine calcium channel blocker. It is also commonly used for the small subset of pulmonary hypertension patients whose symptoms respond to calcium channel blockers [1, 2]. MedChem Express HY-B0284
      Potassium Channel ;Calmodulin;Calcium Channel TargetMol T1146
      Voltage-gated Calcium Channels Tocris Bioscience 1075
  • Gas Chromatography
    • Retention Index (Kovats):

      2751 (estimated with error: 89) NIST Spectra mainlib_341371, replib_334848, replib_158530, replib_233413, replib_247990, replib_250703
      2536.74 (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: 21829254; 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
    • Retention Index (Normal Alkane):

      2555.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 320 C; End time: 5 min; Start time: 0.5 min; CAS no: 21829254; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Song, S.M.; Marriott, P.; Wynne, P., Comprehensive two-dimensional gas chromatography-quadrupole mass spectrometric analysis of drugs, J. Chromatogr. A, 1058, 2004, 223-232.) 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: 475.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.2±28.7 °C
Index of Refraction: 1.559
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 244.87
ACD/KOC (pH 5.5): 1784.10
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 245.24
ACD/KOC (pH 7.4): 1786.80
Polar Surface Area: 110 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 272.3±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) =  2.50
    Log Kow (Exper. database match) =  2.20
       Exper. Ref:  Masumoto et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-008  (Modified Grain method)
    MP  (exp database):  172-174 deg C
    Subcooled liquid VP: 8.72E-007 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):  357.5
       log Kow used: 2.20 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1545.4 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 :   7.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.352E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (exp database)
  Log Kaw used:  -11.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8345
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4942  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2397
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3616
 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):  0.000116 Pa (8.72E-007 mm Hg)
  Log Koa (Koawin est  ): 13.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0258 
       Octanol/air (Koa) model:  13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.482 
       Mackay model           :  0.674 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.4253 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.142 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 Hrs
   Fraction sorbed to airborne particulates (phi): 0.578 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1281
      Log Koc:  3.108 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.138E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.307  years  
  Kb Half-Life at pH 7:      53.072  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.994 (BCF = 9.863)
       log Kow used: 2.20 (expkow database)

 Volatilization from Water:
    Henry LC:  7.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.491E+010  hours   (6.211E+008 days)
    Half-Life from Model Lake : 1.626E+011  hours   (6.775E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       1.37e-006       0.831        1000       
   Water     19.7            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.0988          8.1e+003     0          
     Persistence Time: 1.52e+003 hr




                    

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