4-Aminopyridine C5H6N2 structure – Flashcards

Flashcard maker : Sara Edwards

C5H6N2 structure
Molecular Formula C5H6N2
Average mass 94.115 Da
Density 1.1±0.1 g/cm3
Boiling Point 255.2±13.0 °C at 760 mmHg
Flash Point 131.8±7.0 °C
Molar Refractivity 28.6±0.3 cm3
Polarizability 11.3±0.5 10-24cm3
Surface Tension 51.2±3.0 dyne/cm
Molar Volume 84.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      158 °C TCI A0414
      157-161 °C Alfa Aesar
      157-160 °C Merck Millipore 1207, 801111
      158.5 °C Jean-Claude Bradley Open Melting Point Dataset 22234
      159 °C Jean-Claude Bradley Open Melting Point Dataset 4609
      157-161 °C Alfa Aesar A12405
      157-162 °C Acemol AMPD00207
      155-158 °C SynQuest 3H30-1-04
      155-158 °C Oakwood 047207
      157 °C Biosynth Q-200437
      158-160 °C LabNetwork LN00195685
      157 °C Indofine
      [CS-080]
    • Experimental Boiling Point:

      273-274 °C Alfa Aesar
      273-274 °C Alfa Aesar A12405
      273 °C Acemol AMPD00207
      273 °C SynQuest 3H30-1-04
      273 °C Oakwood 047207
      273 °C LabNetwork LN00195685
    • Experimental LogP:

      0.26 Vitas-M STK298717
    • Experimental Flash Point:

      164 °C Alfa Aesar
      164 °C Alfa Aesar A12405
      156 °C Biosynth Q-200437
    • Experimental Gravity:

      1.26 g/mL Alfa Aesar A12405
      1.25 g/mL Acemol AMPD00207
    • Experimental Solubility:

      10 mM in DMSO MedChem Express HY-B0604
      Soluble to 100 mM in water Tocris Bioscience 0940, 940
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      158 °C TCI
      158 °C TCI A0414
  • Miscellaneous
    • Appearance:

      Off white powder Novochemy
      [NC-30659]
      off-white powder Novochemy
      [NC-30659]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-30659]
      24-28-36/37/38-51/53 Alfa Aesar A12405
      26-28-36/37-45-61 Alfa Aesar A12405
      36/37/38 Novochemy
      [NC-30659]
      6.1 Alfa Aesar A12405
      Danger Alfa Aesar A12405
      Danger Biosynth Q-200437
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A12405
      GHS06 Biosynth Q-200437
      GHS07; GHS09 Novochemy
      [NC-30659]
      H300; H315; H319; H335 Biosynth Q-200437
      H300-H311-H315-H319-H335-H411 Alfa Aesar A12405
      H332; H403 Novochemy
      [NC-30659]
      P261; P264; P301+P310; P305+P351+P338 Biosynth Q-200437
      P280h-P273-P270-P301+P310-P305+P351+P338-P302+P352 Alfa Aesar A12405
      P305+P351+P338; P376; P270 Novochemy
      [NC-30659]
      R52/53 Novochemy
      [NC-30659]
      T+,N Abblis Chemicals AB1004971
      Very Toxic/Store under Argon SynQuest 3H30-1-04
      Warning Novochemy
      [NC-30659]
    • Target Organs:

      Potassium Channel inhibitor TargetMol T0817
    • Therapeutical Effect:

      Kchannel blocker Microsource
      [01501130]
    • Compound Source:

      synthetic Microsource
      [01501130]
    • Bio Activity:

      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
      Ion Channels Tocris Bioscience 940
      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-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
      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

Density: 1.1±0.1 g/cm3
Boiling Point: 255.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 131.8±7.0 °C
Index of Refraction: 1.588
Molar Refractivity: 28.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.26
ACD/LogD (pH 5.5): -2.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 39 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 84.9±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) = -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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