ChemSpider 2D Image | 3,4-Diaminopyridine | C5H7N3

3,4-Diaminopyridine

  • Molecular FormulaC5H7N3
  • Average mass109.129 Da
  • Monoisotopic mass109.063995 Da
  • ChemSpider ID5705

More details:



Featured data source



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

3,4-DAP
3,4-Diaminopyridine [Wiki]
3,4-Pyridindiamin [German] [ACD/IUPAC Name]
3,4-Pyridinediamine [ACD/IUPAC Name]
3,4-Pyridinediamine [French] [ACD/IUPAC Name]
3-Pyridinamine, 1,4-dihydro-4-imino- [ACD/Index Name]
54-96-6 [RN]
amifampridina [Spanish] [INN]
amifampridine [French] [INN]
Amifampridine [INN] [USAN]
More...

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

33330_FLUKA [DBID]
AC-907/34116043 [DBID]
BRN 0110232 [DBID]
D7148_SIGMA [DBID]
e2 [DBID]
MFCD00006401 [DBID]
NSC 521760 [DBID]
NSC521760 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Brown Powder Novochemy [NC-06743]
    • Safety:

      21-25-26-36 Alfa Aesar A12465
      26-28-36/37-45 Alfa Aesar A12465
      6.1 Alfa Aesar A12465
      Danger Alfa Aesar A12465
      Danger Biosynth W-105592
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A12465
      GHS06 Biosynth W-105592
      H300; H311; H315; H319; H330; H335 Biosynth W-105592
      H300-H330-H312-H319 Alfa Aesar A12465
      IRRITANT, TOXIC Matrix Scientific 011183
      P260; P264; P280; P284; P301+P310; P305+P351+P338 Biosynth W-105592
      P280h-P304+P340-P305+P351+P338-P320-P310-P302+P352 Alfa Aesar A12465
      Very Toxic SynQuest 53179
      Very Toxic/Irritant/Store under Argon SynQuest G311-A-33
    • Bio Activity:

      Amifampridine is a drug, predominantly in the treatment of a number of rare muscle diseases. MedChem Express
      Amifampridine is a drug, predominantly in the treatment of a number of rare muscle diseases.; Target: Others; Amifampridine is a drug, predominantly in the treatment of a number of rare muscle diseases. MedChem Express HY-14946
      Amifampridine is a drug, predominantly in the treatment of a number of rare muscle diseases.;Target: Amifampridine is a drug, predominantly in the treatment of a number of rare muscle diseases. Amifampridine works by blocking potassium channel efflux in nerve terminals so that action potential duration is increased. Ca2+ channels can then be open for a longer time and allow greater acetylcholine release to stimulate muscle at the end plate. A 2005 systematic review from the Cochrane Collaboration found some data favouring its use in LEMS. Amifampridine is also used to treat many of the congenital myasthenic syndromes, particularly those with defects in choline acetyltransferase, downstream kinase 7, and those where any kind of defect causes fast channel behaviour of the acetylcholine receptor. From Wikipedia. MedChem Express HY-14946
      Others MedChem Express HY-14946
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 230.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 93.0±27.3 °C
Index of Refraction: 1.646
Molar Refractivity: 29.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.91
ACD/LogD (pH 5.5): -2.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 62 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 82.4±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) =  -1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00164  (Modified Grain method)
    MP  (exp database):  120.8 deg C
    Subcooled liquid VP: 0.0146 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):  8.292e+005
       log Kow used: -1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-ortho)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.81E-013  atm-m3/mole
   Group Method:   9.96E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.840E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.03  (KowWin est)
  Log Kaw used:  -10.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0735
   Biowin2 (Non-Linear Model)     :   0.0181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4739  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0633
   Biowin6 (MITI Non-Linear Model):   0.0400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6352
 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):  1.95 Pa (0.0146 mm Hg)
  Log Koa (Koawin est  ): 9.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-006 
       Octanol/air (Koa) model:  0.000635 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.57E-005 
       Mackay model           :  0.000123 
       Octanol/air (Koa) model:  0.0484 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4657 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.835 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.04
      Log Koc:  1.869 

 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: -1.03 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.141E+008  hours   (2.559E+007 days)
    Half-Life from Model Lake : 6.699E+009  hours   (2.791E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.4e-005        7.67         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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