ChemSpider 2D Image | Amlodipine | C20H25ClN2O5

Amlodipine

  • Molecular FormulaC20H25ClN2O5
  • Average mass408.876 Da
  • Monoisotopic mass408.145203 Da
  • ChemSpider ID2077

More details:



Featured data source



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

1J444QC288
2-[(2-Aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic acid 3-ethyl 5-methyl Ester
2-[(2-Aminoéthoxy)méthyl]-4-(2-chlorophényl)-6-méthyl-1,4-dihydro-3,5-pyridinedicarboxylate de 3-éthyle et de 5-méthyle [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester
3,5-Pyridinedicarboxylic acid, 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester [ACD/Index Name]
3-Ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
3-Ethyl 5-methyl 2-{[(2-aminoethyl)oxy]methyl}-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
3-Ethyl-5-methyl-2-[(2-aminoethoxy)methyl]-4-(2-chlorphenyl)-6-methyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
5729
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UK 48340 [DBID]
C06825 [DBID]
EPA Pesticide Chemical Code 079011 [DBID]
KBio3_001947 [DBID]
KBioGR_001643 [DBID]
MFCD00864687 [DBID]
SPBio_000351 [DBID]
Spectrum2_000486 [DBID]
Spectrum3_001004 [DBID]
Spectrum4_001132 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/37/38 LKT Labs [A5045]
      C08CA01 Wikidata Q411347
      H302 H315 H319 H335 LKT Labs [A5045]
      None LKT Labs [A5045]
      Xn LKT Labs [A5045]
    • Target Organs:

      Calcium Channel inhibitor TargetMol T1385
    • Chemical Class:

      A fully substituted dialkyl 1,4-dihydropyridine-3,5-dicarboxylate derivative, which is used for the treatment of hypertension, chronic stable angina and confirmed or suspected vasospastic angina. ChEBI CHEBI:2668
    • Bio Activity:

      Amlodipine is a long-acting calcium channel blocker. MedChem Express
      Amlodipine is a long-acting calcium channel blocker.; Target: Calcium Channel; Amlodipine is a dihydropyridine calcium antagonist (calcium ion antagonist or slow-channel blocker) that inhibits the movement of calcium ions into vascular smooth muscle cells and cardiac muscle cells. MedChem Express HY-B0317
      Amlodipine is a long-acting calcium channel blocker.;Target: Calcium ChannelAmlodipine is a dihydropyridine calcium antagonist (calcium ion antagonist or slow-channel blocker) that inhibits the movement of calcium ions into vascular smooth muscle cells and cardiac muscle cells. Experimental data suggest amlodipine binds to both dihydropyridine and nondihydropyridine binding sites. The contractile processes of cardiac muscle and vascular smooth muscle are dependent upon the movement of extracellular calcium ions into these cells through specific ion channels. Amlodipine inhibits calcium ion influx across cell membranes selectively, with a greater effect on vascular smooth muscle cells than on cardiac muscle cells. Negative inotropic effects, or decreased heart muscle contractility, can be detected in vitro, but such effects have not been seen in intact animals at therapeutic doses. Serum calcium concentration is not affected by amlodipine. Within the physiologic pH range, amlodipine MedChem Express HY-B0317
      Ca2+ channel blocker (L-type) Tocris Bioscience [2571]
      Calcium Channel MedChem Express HY-B0317
      Calcium Channel TargetMol T1385
      Membrane Tranporter/Ion Channel MedChem Express HY-B0317
      Membrane Tranporter/Ion Channel; MedChem Express HY-B0317
      Membrane Transporter/Ion Channel TargetMol T1385
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 527.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.6±30.1 °C
Index of Refraction: 1.546
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.04
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 7.17
ACD/KOC (pH 7.4): 53.01
Polar Surface Area: 100 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 333.0±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) =  2.07
    Log Kow (Exper. database match) =  3.00
       Exper. Ref:  Austin,RP et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-009  (Modified Grain method)
    Subcooled liquid VP: 8.47E-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):  75.32
       log Kow used: 3.00 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23891 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.500E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (exp database)
  Log Kaw used:  -14.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7338
   Biowin2 (Non-Linear Model)     :   0.9378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3348  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5587  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4794
   Biowin6 (MITI Non-Linear Model):   0.0594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2770
 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):  1.13E-005 Pa (8.47E-008 mm Hg)
  Log Koa (Koawin est  ): 17.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.266 
       Octanol/air (Koa) model:  2.07E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.9128 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.717 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3334
      Log Koc:  3.523 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.024E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.459  years  
  Kb Half-Life at pH 7:      54.586  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.610 (BCF = 40.74)
       log Kow used: 3.00 (expkow database)

 Volatilization from Water:
    Henry LC:  2.91E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.068E+013  hours   (1.695E+012 days)
    Half-Life from Model Lake : 4.438E+014  hours   (1.849E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       3.32e-009       0.81         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.292           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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