ChemSpider 2D Image | Isradipine | C19H21N3O5

Isradipine

  • Molecular FormulaC19H21N3O5
  • Average mass371.387 Da
  • Monoisotopic mass371.148132 Da
  • ChemSpider ID3652

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Featured data source



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

3,5-Pyridinedicarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-, methyl 1-methylethyl ester [ACD/Index Name]
3,5-Pyridinedicarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-, methyl 1-methylethyl ester (9CI)
4-(2,1,3-Benzooxadiazol-4-yl)-2.6-dimethyl-1,4-dihydro-3-isopropyloxycarbonylpyridine-5-carboxylic Acid Methyl Ester
4-(2,1,3-Benzoxadiazol-4-yl)-2,6-diméthyl-1,4-dihydro-3,5-pyridinedicarboxylate d'isopropyle et de méthyle [French] [ACD/IUPAC Name]
4-(2,1,3-Benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydro-3-isopropyloxycarbonylpyridine-5-carboxylic Acid Methyl Ester
4-(2,1,3-benzoxadiazol-4-yl)-2,6-diméthyl-1,4-dihydropyridine-3,5-dicarboxylate de méthyle et de 1-méthyléthyle
4-(4-Benzofurazanyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic AcidMethyl 1-Methylethyl Ester
5724
75695-93-1 [RN]
Clivoten
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D00349 [DBID]
I6658_SIGMA [DBID]
KBio2_000698 [DBID]
KBio2_003266 [DBID]
KBio2_005834 [DBID]
KBioSS_000698 [DBID]
PN 200 [DBID]
PN-200110 [DBID]
Prestwick0_001021 [DBID]
Prestwick1_001021 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      C08CA03 Wikidata Q414873
    • Target Organs:

      Calcium Channel inhibitor TargetMol T0957
    • Drug Status:

      approved BIONET-Key Organics HS-0085
    • Bio Activity:

      Ca2+ channel blocker (L-type) Tocris Bioscience 2004
      Calcium Channel MedChem Express HY-B0233
      Calcium Channel TargetMol T0957
      Calcium Channels Tocris Bioscience 2004
      Ion Channels Tocris Bioscience 2004
      Isradipine(Dynacirc) is a calcium channel blocker with an IC50 of 34?8 ?M.; Target: Calcium Channel; Isradipine(Dynacirc) is a calcium channel blocker with an IC50 of 34?8 ?M.It is usually prescribed for the treatment of high blood pressure in order to reduce the risk of stroke and heart attack[1]. MedChem Express HY-B0233
      Membrane Tranporter/Ion Channel MedChem Express HY-B0233
      Membrane Tranporter/Ion Channel; MedChem Express HY-B0233
      Membrane Transporter/Ion Channel TargetMol T0957
      Potent and selective L-type voltage-gated Ca2+ channel blocker. EC50 and pA2 values are 1.4 nM and 10.3 for relaxation of depolarization- and Ca2+-induced contractions of rabbit aorta respectively; EC 25 = 0.45 nM for reduction in rate of spontaneously beating guinea pig right atria. Long-acting antihypertensive agent in vivo, exerting primary effects on vascular tissue with secondary negative chro notropic action. Tocris Bioscience 2004
      Potent and selective L-type voltage-gated Ca2+ channel blocker. EC50 and pA2 values are 1.4 nM and 10.3 for relaxation of depolarization- and Ca2+-induced contractions of rabbit aorta respectively; EC25 = 0.45 nM for reduction in rate of spontaneously beating guinea pig right atria. Long-acting antihypertensive agent in vivo, exerting primary effects on vascular tissue with secondary negative chronotropic action. Tocris Bioscience 2004
      Voltage-gated Calcium Channels Tocris Bioscience 2004
  • Gas Chromatography
    • Retention Index (Kovats):

      2818 (estimated with error: 89) NIST Spectra mainlib_121153
      2578.89 (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: 75695931; 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: 501.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 257.4±32.9 °C
Index of Refraction: 1.566
Molar Refractivity: 96.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 416.18
ACD/KOC (pH 5.5): 2608.24
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 416.65
ACD/KOC (pH 7.4): 2611.17
Polar Surface Area: 104 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 297.2±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) =  3.49
    Log Kow (Exper. database match) =  4.28
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-009  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  10.35
       log Kow used: 4.28 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5980.8 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 :   1.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.898E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (exp database)
  Log Kaw used:  -11.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1276
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2943
   Biowin6 (MITI Non-Linear Model):   0.0489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4257
 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):  3.28E-005 Pa (2.46E-007 mm Hg)
  Log Koa (Koawin est  ): 15.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0915 
       Octanol/air (Koa) model:  1.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.768 
       Mackay model           :  0.88 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.4203 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.941 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): 0.824 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2067
      Log Koc:  3.315 

 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 = 2.596 (BCF = 394.1)
       log Kow used: 4.28 (expkow database)

 Volatilization from Water:
    Henry LC:  1.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.007E+010  hours   (4.198E+008 days)
    Half-Life from Model Lake : 1.099E+011  hours   (4.579E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       4.48e-006       0.771        1000       
   Water     10.5            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  4.75            8.1e+003     0          
     Persistence Time: 1.93e+003 hr




                    

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