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ChemSpider 2D Image | 4-Aminopyridine | C5H6N2

4-Aminopyridine

  • Molecular FormulaC5H6N2
  • Average mass94.115 Da
  • Monoisotopic mass94.053101 Da
  • ChemSpider ID1664

More details:

Featured data source
The Merck Index Online

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

105782 [Beilstein]
207-987-9 [EINECS]
29212-32-6 [RN]
4-Aminopyridine [Wiki]
4AP
4-AP
4-Pyridinamin [German] [ACD/IUPAC Name]
4-Pyridinamine [ACD/Index Name] [ACD/IUPAC Name]
4-Pyridinamine [French] [ACD/Index Name] [ACD/IUPAC Name]
4-pyridylamine
More...

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

7283 [DBID]
BH3B64OKL9 [DBID]
UNII-BH3B64OKL9 [DBID]
US1750000 [DBID]
275875_ALDRICH [DBID]
36687_RIEDEL [DBID]
A106 [DBID]
A78403_ALDRICH [DBID]
AC-907/25014071 [DBID]
AI3-52547 [DBID]
More...
  • References
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Industrial Precursor/Intermediate; Amine; Drug; Synthetic Compound; Potassium Channel Blocker Toxin, Toxin-Target Database T3D2553

    • Safety:

      24-28-36/37/38-51/53 Alfa Aesar A12405
      26-28-36/37-45-61 Alfa Aesar A12405
      6.1 Alfa Aesar A12405
      Danger Alfa Aesar A12405
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A12405
      H300-H311-H315-H319-H335-H411 Alfa Aesar A12405
      N07XX07 Wikidata Q372539
      P280h-P273-P270-P301+P310-P305+P351+P338-P302+P352 Alfa Aesar A12405

    • Target Organs:

      Potassium Channel inhibitor TargetMol T0817

    • Chemical Class:

      An aromatic amine that is pyridine bearing a single amino substituent at position 4. An orphan drug in the US, it is used to improve walking in adults with multiple sclerosis. ChEBI CHEBI:34385

    • Bio Activity:

      <p>4-Aminopyridine (4-AP) is a non-selective voltage gated K<sup>+</sup> channel blocker which blocks K<sub>v</sub>1.1 and K<sub>v</sub>1.2 channels (IC<sub>50</sub> values are 170 and 230 &micro;M respectively).</p> <p>4-aminopyridine facilitates synaptic and neuromuscular transmission.</p> <p>4-AP shows proconvulsive actions.</p> Hello Bio HB1073
      4-Aminopyridine is a nonselective K+ channel blocker that binds from the cytoplasmic side of the cell membrane. MedChem Express
      4-Aminopyridine is a nonselective K+ channel blocker that binds from the cytoplasmic side of the cell membrane.; Target: Potassium Channel; 4-Aminopyridine(4AP) is a nonselective K+ channel blocker that binds from the cytoplasmic side of the cell membrane. MedChem Express HY-B0604
      4-Aminopyridine is a nonselective K+ channel blocker that binds from the cytoplasmic side of the cell membrane.;Target: Potassium Channel4-Aminopyridine(4AP) is a nonselective K+ channel blocker that binds from the cytoplasmic side of the cell membrane. 4AP strongly potentiates transmitter release from the unmyelinated terminals of rat motor nerves, and the possibility arose that demyelinated axon membrane, which can conduct impulses continuously like an unmyelinated fibre, might further resemble its unmyelinated terminals by responding to 4AP. In testing this hypothesis [1]. 4-AP blocked channels from the cytosolic face. 4-AP can both enhance and block Kv1.5 current and suggest that 4-AP can bind with different affinities to more than one site on Kv1.5 channels [2]. MedChem Express HY-B0604
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB1073
      Ion Channels Tocris Bioscience 940
      Ion channels/Voltage-gated ion channel/Potassium Channels/Voltage-gated (K<sub>v</sub>) Hello Bio HB1073
      Membrane Tranporter/Ion Channel MedChem Express HY-B0604
      Membrane Tranporter/Ion Channel; MedChem Express HY-B0604
      Membrane Transporter/Ion Channel TargetMol T0817
      Non-selective KV channel blocker Tocris Bioscience 0940, 940
      Non-selective voltage gated K<sup>+</sup> channel blocker Hello Bio HB1073
      Non-selective voltage-dependent K+-channel blocker (IC50 values are 170 and 230 ?M at KV1.1 and KV1.2 respectively). Caged 4-AP (Cat. No. 3557) is also available. Tocris Bioscience 0940, 940
      Non-selective voltage-dependent K+-channel blocker (IC50 values are 170 and 230 muM at KV1.1 and KV1.2 respectively). Caged 4-AP (Cat. No. 3557) is also available. Tocris Bioscience 940
      Potassium Channel MedChem Express HY-B0604
      Potassium Channel TargetMol T0817
      Potassium Channels Tocris Bioscience 940
      Voltage-Gated Potassium Channels Tocris Bioscience 940
  • Gas Chromatography

    • Retention Index (Kovats):

      986 (estimated with error: 83) NIST Spectra mainlib_230175, replib_118741, replib_196859
      1170 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 150 C; CAS no: 504245; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Terenina, M.B.; Zhuravieva, I.L.; Golovnya, R.V., Peculiar features of sorption of positional isomers of formyl-, acetyl-, and aminopyridines in capillary gas-liquid chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(1), 1997, 86-89, In original 91-94.) NIST Spectra nist ri
      2278 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 150 C; CAS no: 504245; Active phase: PEG-40M; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Terenina, M.B.; Zhuravieva, I.L.; Golovnya, R.V., Peculiar features of sorption of positional isomers of formyl-, acetyl-, and aminopyridines in capillary gas-liquid chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(1), 1997, 86-89, In original 91-94.) NIST Spectra nist ri
      2298 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 504245; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      2300 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 504245; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      2324 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 504245; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      2325 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 504245; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1158 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 504245; Active phase: Nonpolar; Data type: Normal alkane RI; Authors: Staples, E.; Zeiger, K., On-Site Measurements of VOCs and Odors from Metal Casting Operations Using an Ultra-Fast Gas Chromatograph, 2008.) NIST Spectra nist ri

    • Retention Index (Linear):

      1158 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 280 C; End time: 3 min; Start time: 10 min; CAS no: 504245; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Premecz, J.E.; Ford, M.E., Gas chromatographic separation of substituted pyridines, J. Chromatogr., 388, 1987, 23-35.) NIST Spectra nist ri
      2287 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.24 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 240 C; End time: 21 min; Start time: 5 min; CAS no: 504245; Active phase: CAM; Carrier gas: He; Data type: Linear RI; Authors: Premecz, J.E.; Ford, M.E., Gas chromatographic separation of substituted pyridines, J. Chromatogr., 388, 1987, 23-35.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 192.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 70.3±27.3 °C
Index of Refraction: 1.569
Molar Refractivity: 28.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.24
ACD/LogD (pH 5.5): -2.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 36 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 43.5±7.0 dyne/cm
Molar Volume: 85.5±7.0 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) =  -0.11
    Log Kow (Exper. database match) =  0.32
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000347  (Modified Grain method)
    MP  (exp database):  158.5 deg C
    BP  (exp database):  273 deg C
    Subcooled liquid VP: 0.00809 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):  6.475e+004
       log Kow used: 0.32 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8.33e+004 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  83300.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-009  atm-m3/mole
   Group Method:   2.45E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.637E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (exp database)
  Log Kaw used:  -6.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3144
   Biowin2 (Non-Linear Model)     :   0.1332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6421  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2738
   Biowin6 (MITI Non-Linear Model):   0.1983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8176
 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):  1.08 Pa (0.00809 mm Hg)
  Log Koa (Koawin est  ): 7.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E-006 
       Octanol/air (Koa) model:  5.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0001 
       Mackay model           :  0.000222 
       Octanol/air (Koa) model:  0.000403 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4268 E-12 cm3/molecule-sec
      Half-Life =     0.524 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.284 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.78
      Log Koc:  1.651 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.32 (expkow database)

 Volatilization from Water:
    Henry LC:  2.45E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.318E+005  hours   (9660 days)
    Half-Life from Model Lake : 2.529E+006  hours   (1.054E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0328          12.6         1000       
   Water     45.3            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 967 hr

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