ChemSpider 2D Image | Acipimox | C6H6N2O3

Acipimox

  • Molecular FormulaC6H6N2O3
  • Average mass154.123 Da
  • Monoisotopic mass154.037842 Da
  • ChemSpider ID4470534

More details:

Featured data source
The Merck Index Online

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

256-928-3 [EINECS]
2-Pyrazinecarboxylic acid, 5-methyl-, 4-oxide [ACD/Index Name]
51037-30-0 [RN]
5-carboxy-2-methylpyrazin-1-ium-1-olate
5-Carboxy-2-methylpyrazine 1-oxide
5-Methyl-2-pyrazincarbonsäure-4-oxid [German] [ACD/IUPAC Name]
5-Methyl-2-pyrazinecarboxylic acid 4-oxide [ACD/IUPAC Name]
5-methylpyrazine-2-carboxylic acid 4-oxide
Acide 4-oxyde de 5-méthyl-2-pyrazinecarboxylique [French] [ACD/IUPAC Name]
Acipimox [BAN] [INN] [Wiki]
More...

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

3809 [DBID]
BRN 0777471 [DBID]
K 9321 [DBID]
K-9321 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Acipimox is a niacin derivative used as a hypolipidemic agent. MedChem Express
      Acipimox is a niacin derivative used as a hypolipidemic agent.; Target: ; Acipimox is a niacin derivative used as a hypolipidemic agent. MedChem Express HY-B0283
      Acipimox is a niacin derivative used as a hypolipidemic agent.;Target: Acipimox is a niacin derivative used as a hypolipidemic agent. It is used in low doses and may have less marked adverse effects, although it is unclear whether the recommended dose is as effective as are standard doses of nicotinic acid. Acipimox inhibits the production of triglycerides by the liver and the secretion of VLDL, which leads indirectly to a modest reduction in LDL and increase in HDL. Long-term administration is associated with reduced mortality, but unwanted effects limit its clinical use. Adverse effects include flushing (associated with Prostaglandin D2), palpitations, and GI disturbances. Flushing can be reduced by taking aspirin 20-30 min before taking Acipimox. High doses can cause disorders of liver function, impair glucose tolerance and precipitate gout. From Wikipedia. MedChem Express HY-B0283
      Antilipolytic agent Tocris Bioscience 2784
      Antilipolytic agent; lowers plasma free fatty acid (FFA), triglyceride (TG), glucose and insulin levels and increases leptin levels. Tocris Bioscience 2784
      Cell Biology Tocris Bioscience 2784
      Cell Metabolism Tocris Bioscience 2784
      Lipid Metabolism Tocris Bioscience 2784
      Other Lipid Metabolism Tocris Bioscience 2784
      Others MedChem Express HY-B0283

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

Density: 1.4±0.1 g/cm3
Boiling Point: 539.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 279.8±28.7 °C
Index of Refraction: 1.608
Molar Refractivity: 37.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.38
ACD/LogD (pH 5.5): -2.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 57.4±7.0 dyne/cm
Molar Volume: 107.0±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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000164 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):  8.962e+004
       log Kow used: -0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30018 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.031E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9052
   Biowin2 (Non-Linear Model)     :   0.9782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8694  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6855
   Biowin6 (MITI Non-Linear Model):   0.7388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5390
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0219 Pa (0.000164 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00493 
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0183 E-12 cm3/molecule-sec
      Half-Life =    10.504 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00789 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.809E+007  hours   (7.537E+005 days)
    Half-Life from Model Lake : 1.973E+008  hours   (8.222E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.000951        252          1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

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