ChemSpider 2D Image | Nimodipine | C21H26N2O7

Nimodipine

  • Molecular FormulaC21H26N2O7
  • Average mass418.440 Da
  • Monoisotopic mass418.174011 Da
  • ChemSpider ID4341

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1-methylethyl 2-(methyloxy)ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
2,6-Diméthyl-4-(3-nitrophényl)-1,4-dihydro-3,5-pyridinedicarboxylate d'isopropyle et de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
2,6-diméthyl-4-(3-nitrophényl)-1,4-dihydropyridine-3,5-dicarboxylate de 2-méthoxyéthyle et de 1-méthyléthyle [French]
2,6-Dimethyl-4-(3'-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic Acid 3-b-Methoxyethyl Ester 5-Isopropyl Ester
266-127-0 [EINECS]
2-Methoxyethyl 14-Dihydro-5-(isopropoxycarbonyil)-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinecarboxylate
2-methoxyethyl 1-methylethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
2-Methoxyethyl-1-methylethyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3,5-dicarboxylat
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-methoxyethyl 1-methylethyl ester [ACD/Index Name]
4528
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:7575 [DBID]
91150Y74PE [DBID]
AIDS000723 [DBID]
AIDS-000723 [DBID]
Bio1_000118 [DBID]
Bio1_000607 [DBID]
Bio1_001096 [DBID]
Bio2_000117 [DBID]
Bio2_000597 [DBID]
BRN 0459792 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20/21/22 LKT Labs [N3448]
      302 312 332 LKT Labs [N3448]
      C08CA06 Wikidata Q421429
      IRRITANT Matrix Scientific 064720
      Xn Abblis Chemicals AB1009471
      Xn LKT Labs [N3448]
    • Target Organs:

      AhR agonist;Calcium Channel inhibitor;Mineralocorticoid receptor antagonist TargetMol T0343
    • Chemical Class:

      A dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a (2-methoxyethoxy)carbonyl group at position 3, a <ital>m</ital>-nitrophenyl group at positio n 4, and an isopropoxycarbonyl group at position 5. An L-type calcium channel blocker, it acts particularly on cerebral circulation, and is used both orally and intravenously for the prevention and tr eatment of subarachnoid hemorrhage from ruptured intracranial aneurysm. ChEBI CHEBI:7575
    • Drug Status:

      approved BIONET-Key Organics KS-1304
    • Compound Source:

      synthetic Microsource [01503600]
    • Bio Activity:

      Aryl hydrocarbon receptor;Calcium Channel;Mineralocorticoid receptor TargetMol T0343
      Ca2+ channel blocker (L-type) Tocris Bioscience 0600, 600
      Calcium Channel MedChem Express HY-B0265
      Calcium Channels Tocris Bioscience 600
      Cerebral vasodilator Zerenex Molecular [ZBioX-0169]
      Ion Channels Tocris Bioscience 600
      L-type Ca2+ channel blocker. Tocris Bioscience 0600, 600
      Membrane Tranporter/Ion Channel MedChem Express HY-B0265
      Membrane Tranporter/Ion Channel; MedChem Express HY-B0265
      Membrane Transporter/Ion Channel; Metabolism TargetMol T0343
      Nimodipine(Nimotop) is a dihydropyridine derivative and an analogue of the calcium channel blocker nifedipine, with antihypertensive activity.Nimodipine decreases intracellular free Ca2+,Beclin-1 and autophagy. MedChem Express
      Nimodipine(Nimotop) is a dihydropyridine derivative and an analogue of the calcium channel blocker nifedipine, with antihypertensive activity.Nimodipine decreases intracellular free Ca2+,Beclin-1 and autophagy.; Target: Calcium Channel; Nimodipine is main use is in the prevention of cerebral vasospasm and resultant ischemia, a complication of subarachnoid hemorrhage (a form of cerebral bleed), specifically from ruptured intracranial berry aneurysms irrespective of the patient's post-ictus neurological condition. MedChem Express HY-B0265
      Nimodipine(Nimotop) is a dihydropyridine derivative and an analogue of the calcium channel blocker nifedipine, with antihypertensive activity.Nimodipine decreases intracellular free Ca2+,Beclin-1 and autophagy.;Target: Calcium ChannelNimodipine is main use is in the prevention of cerebral vasospasm and resultant ischemia, a complication of subarachnoid hemorrhage (a form of cerebral bleed), specifically from ruptured intracranial berry aneurysms irrespective of the patient's post-ictus neurological condition. Its administration begins within 4 days of a subarachnoid hemorrhage and is continued for three weeks. If blood pressure drops by over 5%, dosage is adjusted. There is still controversy regarding the use of intravenous nimodipine on a routine basis [1, 2]. MedChem Express HY-B0265
      Voltage-gated Calcium Channels Tocris Bioscience 600
  • Gas Chromatography
    • Retention Index (Kovats):

      3161 (estimated with error: 89) NIST Spectra mainlib_247285, replib_248245
      2840.44 (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: 66085594; 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: 534.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.3±30.1 °C
Index of Refraction: 1.539
Molar Refractivity: 108.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 803.21
ACD/KOC (pH 5.5): 4174.94
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 804.66
ACD/KOC (pH 7.4): 4182.51
Polar Surface Area: 120 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 345.0±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) =  3.13
    Log Kow (Exper. database match) =  3.05
       Exper. Ref:  Masumoto et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-010  (Modified Grain method)
    Subcooled liquid VP: 4.52E-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):  24.25
       log Kow used: 3.05 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  418.74 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 :   2.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.158E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (exp database)
  Log Kaw used:  -13.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4528
   Biowin2 (Non-Linear Model)     :   0.7261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3262  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5586  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0752
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0891
 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):  6.03E-006 Pa (4.52E-008 mm Hg)
  Log Koa (Koawin est  ): 16.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.498 
       Octanol/air (Koa) model:  3.37E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.9303 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.027 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): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1222
      Log Koc:  3.087 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.726E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.836  years  
  Kb Half-Life at pH 7:      38.357  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.648 (BCF = 44.51)
       log Kow used: 3.05 (expkow database)

 Volatilization from Water:
    Henry LC:  2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.988E+011  hours   (2.495E+010 days)
    Half-Life from Model Lake : 6.533E+012  hours   (2.722E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       4.27e-007       0.799        1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.322           8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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