ChemSpider 2D Image | Nicotinamide | C6H6N2O

Nicotinamide

  • Molecular FormulaC6H6N2O
  • Average mass122.125 Da
  • Monoisotopic mass122.048012 Da
  • ChemSpider ID911

More details:



Featured data source



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

202-713-4 [EINECS]
3-Pyridinecarboxamide [ACD/Index Name]
98-92-0 [RN]
Dipigyl
Niacinamide [USP]
Nicotinamid [German] [ACD/IUPAC Name]
nicotinamida [Spanish] [INN]
Nicotinamide [INN] [ACD/IUPAC Name] [Wiki]
Nicotinamide [French] [INN] [ACD/IUPAC Name]
Nicotinamidum [Latin] [INN]
More...

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

CHEBI:17154 [DBID]
47865U_SUPELCO [DBID]
72340_FLUKA [DBID]
72347_FLUKA [DBID]
AC-907/25014114 [DBID]
AI3-02906 [DBID]
AIDS008919 [DBID]
AIDS-008919 [DBID]
bmse000281 [DBID]
C00153 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 3500 mg kg-1, SCU-RAT LD50 1680 mg kg-1, IPR-MUS LD50 200 mg kg-1, ORL-MUS LD50 2500 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26 Alfa Aesar A15970
      26-60 Alfa Aesar A15970
      36 Alfa Aesar A15970
      GHS07 Biosynth Q-201470
      H315 H319 H335 LKT Labs [N3310]
      H315; H319; H335 Biosynth Q-201470
      H319 Alfa Aesar A15970
      None LKT Labs [N3310]
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201470
      P280-P264-P305+P351+P338-P337+P313 Alfa Aesar A15970
      R36/37/38 LKT Labs [N3310]
      Safety glasses if handling powder or fine crystals. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A15970
      Warning Biosynth Q-201470
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A15970
      Xi LKT Labs [N3310]
    • Target Organs:

      VB TargetMol T0934
    • Compound Source:

      widespread in plants, yeasts, fungi Microsource [01505397]
    • Bio Activity:

      Anti-inflammatory agent. Inhibitor of poly(ADP-ribose) polymerase (PARP-1) enzymes. NAD+ precursor. Promotes differentiation of mesenchymal stem cells to insulin producing cells when used in combinati on with growth factors and high glucose concentration. Tocris Bioscience 4106
      Anti-inflammatory agent. Inhibitor of poly(ADP-ribose) polymerase (PARP-1) enzymes. NAD+ precursor. Promotes differentiation of mesenchymal stem cells to insulin producing cells when used in combination with growth factors and high glucose concentration. Tocris Bioscience 4106
      Enzymes Tocris Bioscience 4106
      Nicotinamide (Vitamin B3) is a water-soluble vitamin and is part of the vitamin B group. MedChem Express
      Nicotinamide (Vitamin B3) is a water-soluble vitamin and is part of the vitamin B group.; Target: Vitamin B3; Nicotinamide, also known as niacinamide and nicotinic acid amide, is the amide of nicotinic acid (vitamin B3 / niacin).Thus nicotinamide does not reduce cholesterol or cause flushing,although nicotinamide may be toxic to the liver at doses exceeding 3 g/day for adults.; Studies show that nicotinamide has anxiolytic (anti-anxiety) properties. MedChem Express HY-B0150
      Nicotinamide (Vitamin B3) is a water-soluble vitamin and is part of the vitamin B group.;Target: Vitamin B3Nicotinamide, also known as niacinamide and nicotinic acid amide, is the amide of nicotinic acid (vitamin B3 / niacin).Thus nicotinamide does not reduce cholesterol or cause flushing,although nicotinamide may be toxic to the liver at doses exceeding 3 g/day for adults.Studies show that nicotinamide has anxiolytic (anti-anxiety) properties. It may work in a way similar to benzodiazepines.It is an activator of sirtuins (but inhibits at higher doses) and has been reported to restore cognition in Alzheimer's disease transgenic mice.Nicotinamide can prevent apoptosis (programmed cell death) in cells exposed to agents that induce oxidative stress. MedChem Express HY-B0150
      Others MedChem Express HY-B0150
      PARP-1 inhibitor Tocris Bioscience 4106
      Poly(ADP-ribose) Polymerase Tocris Bioscience 4106
      Polymerases Tocris Bioscience 4106
      VB3 TargetMol T0934
      Vitamin TargetMol T0934
  • Gas Chromatography
    • Retention Index (Kovats):

      1197 (estimated with error: 83) NIST Spectra mainlib_290943, replib_227769, replib_250585, replib_312949, replib_335496
    • Retention Index (Linear):

      1426 (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: 98920; 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
      2899 (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: 98920; 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: 1.2±0.1 g/cm3
Boiling Point: 257.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 109.7±25.1 °C
Index of Refraction: 1.590
Molar Refractivity: 33.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.24
ACD/LogD (pH 5.5): -2.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 57 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 99.1±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) =  -0.45
    Log Kow (Exper. database match) =  -0.37
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000198  (Modified Grain method)
    MP  (exp database):  130 deg C
    BP  (exp database):  157 @ 0.0005 mm Hg deg C
    Subcooled liquid VP: 0.00222 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):  9993
       log Kow used: -0.37 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5e+005 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  500000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.184E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.37  (exp database)
  Log Kaw used:  -9.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7450
   Biowin2 (Non-Linear Model)     :   0.9111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6609  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8582  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4748
   Biowin6 (MITI Non-Linear Model):   0.4767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5276
 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):  0.296 Pa (0.00222 mm Hg)
  Log Koa (Koawin est  ): 9.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  0.000883 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000366 
       Mackay model           :  0.00081 
       Octanol/air (Koa) model:  0.066 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3373 E-12 cm3/molecule-sec
      Half-Life =     4.576 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    54.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000588 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.56
      Log Koc:  1.712 

 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: -0.37 (expkow database)

 Volatilization from Water:
    Henry LC:  2.9E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.231E+008  hours   (9.296E+006 days)
    Half-Life from Model Lake : 2.434E+009  hours   (1.014E+008 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       4.06e-005       110          1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr




                    

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