ChemSpider 2D Image | Nisoldipine | C20H24N2O6

Nisoldipine

  • Molecular FormulaC20H24N2O6
  • Average mass388.414 Da
  • Monoisotopic mass388.163422 Da
  • ChemSpider ID4343

More details:



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1,4-Dihydro-2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylic Acid Methyl 2-Methylpropyl Ester
2,6-Dimethyl-3-carbomethoxy-4-(2-nitrophenyl)-5-carbisobutoxy-1,4-dihydropyridine
2,6-Diméthyl-4-(2-nitrophényl)-1,4-dihydro-3,5-pyridinedicarboxylate d'isobutyle et de méthyle [French] [ACD/IUPAC Name]
264-407-7 [EINECS]
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, methyl 2-methylpropyl ester [ACD/Index Name]
4753
4I8HAB65SZ
63675-72-9 [RN]
Baymycard
Isobutyl 1,4-Dihydro-5-methoxycarbonyl-2,6-dimethyl-4-(2-nitrophenyl)-3-pyridinecarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0454188 [DBID]
C07699 [DBID]
D00618 [DBID]
LS-131295 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      C08CA07 Wikidata Q3342150
    • Target Organs:

      Calcium Channel inhibitor TargetMol T0163
    • Chemical Class:

      A dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a methoxycarbonyl group at position 3, an <ital>o</ital>-nitrophenyl group at position 4, and an isobutoxycarbonyl group at position 5. The racemate, a calcium channel blocker, is used in the treatment of hypertension and angina pectoris. ChEBI CHEBI:76917
    • Drug Status:

      approved BIONET-Key Organics KS-5188
    • Compound Source:

      synthetic; bayk-5552 Microsource [01505390]
    • Bio Activity:

      Calcium Channel MedChem Express HY-17402
      Calcium Channel TargetMol T0163
      Coronary vasodilator; Zerenex Molecular [ZBioX-0168]
      Membrane Transporter/Ion Channel MedChem Express HY-17402
      Membrane Transporter/Ion Channel TargetMol T0163
      Membrane Transporter/Ion Channel; MedChem Express HY-17402
      Nisoldipine(BAY-k 5552; Sular) is a calcium channel blocker belonging to the dihydropyridines class, specific for L-type Cav1.2 with IC50 of 10 nM. MedChem Express HY-17402, http://www.medchemexpress.com/Zalcitabine.html
  • Gas Chromatography
    • Retention Index (Kovats):

      2985 (estimated with error: 89) NIST Spectra mainlib_248260
      2679 (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: 63675729; 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: 1.2±0.1 g/cm3
Boiling Point: 503.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 258.2±30.1 °C
Index of Refraction: 1.544
Molar Refractivity: 101.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1042.93
ACD/KOC (pH 5.5): 5033.70
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1044.44
ACD/KOC (pH 7.4): 5040.96
Polar Surface Area: 110 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 322.2±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) =  3.90
    Log Kow (Exper. database match) =  3.26
       Exper. Ref:  Masumoto et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-009  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  24.63
       log Kow used: 3.26 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.126 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 :   1.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.308E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (exp database)
  Log Kaw used:  -11.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8144
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4012  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6116  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1137
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1422
 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):  2.37E-005 Pa (1.78E-007 mm Hg)
  Log Koa (Koawin est  ): 14.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  63.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.82 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.7666 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.099 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): 0.865 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6737
      Log Koc:  3.828 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.135E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.007  years  
  Kb Half-Life at pH 7:      70.067  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.810 (BCF = 64.6)
       log Kow used: 3.26 (expkow database)

 Volatilization from Water:
    Henry LC:  1.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.748E+009  hours   (2.812E+008 days)
    Half-Life from Model Lake : 7.361E+010  hours   (3.067E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       9.53e-006       0.82         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.497           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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