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ChemSpider 2D Image | Allopurinol | C5H4N4O

Allopurinol

  • Molecular FormulaC5H4N4O
  • Average mass136.111 Da
  • Monoisotopic mass136.038513 Da
  • ChemSpider ID2010

More details:



Featured data source



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

1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [ACD/IUPAC Name]
1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
315-30-0 [RN]
4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,7-dihydro- [ACD/Index Name]
7H-Pyrazolo[3,4-d]pyrimidin-4-ol
Adenock [Trade name]
Allopurin [Trade name]
Allopurinolum [Latin] [INN]
More...

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

A8003_SIGMA [DBID]
AIDS027531 [DBID]
AIDS-027531 [DBID]
AL-100 [DBID]
BW 56158 [DBID]
CCRIS 626 [DBID]
DivK1c_000685 [DBID]
DRG-0056 [DBID]
EU-0100102 [DBID]
HSDB 3004 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      OFF WHITE POWDER NIH Clinical Collection [SMR000059083]
      White Powder Novochemy [NC-11620]
    • Safety:

      20/21/36/37/39 Novochemy [NC-11620]
      24-36/37-45 Alfa Aesar A16974
      25-43 Alfa Aesar A16974
      36/37/38 Novochemy [NC-11620]
      6.1 Alfa Aesar A16974
      Danger Alfa Aesar A16974
      Danger Biosynth W-106892
      DANGER: POISON, teratogen, mutagen, GI/liver/kidney damage Alfa Aesar A16974
      GHS06 Biosynth W-106892
      GHS07; GHS09 Novochemy [NC-11620]
      H301 H315 H319 H335 H317 LKT Labs [A4445]
      H301; H317 Biosynth W-106892
      H301-H317 Alfa Aesar A16974
      H304; H332 Novochemy [NC-11620]
      IRRITANT Matrix Scientific 070226, 075777
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-11620]
      P261-P280-P301+P310-P363-P405-P501a Alfa Aesar A16974
      P280; P301+P310 Biosynth W-106892
      R22 Novochemy [NC-11620]
      R25;R36/37/38;R43 LKT Labs [A4445]
      T Abblis Chemicals AB1001755
      T, Xi, Xn LKT Labs [A4445]
      Warning Novochemy [NC-11620]
    • Target Organs:

      Xanthine Oxidase inhibitor TargetMol T0692
    • Compound Source:

      synthetic Microsource [01500108]
    • Bio Activity:

      Allopurinol (Zyloprim) is a xanthine oxidase inhibitor with an IC50 of 7.82?0.12 ?M.; Target: XAO; Allopurinol (Zyloprim, and generics) is a drug used primarily to treat hyperuricemia (excess uric acid in blood plasma) and its complications, including chronic gout. MedChem Express HY-B0219
      Metabolism TargetMol T0692
      Others MedChem Express HY-B0219
      OX Receptor TargetMol T0692
      Used in treatment of chronic gout and related diseases; Zerenex Molecular [ZBioX-0659]
      Xanthine oxidase MedChem Express HY-B0219
  • Gas Chromatography
    • Retention Index (Kovats):

      1429 (estimated with error: 83) NIST Spectra mainlib_230398, replib_26100, replib_335108, replib_160696
    • Retention Index (Normal Alkane):

      882 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 315300; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Schutz, H.; Wollrab A., The significance of the retention index in toxicologic analysis II, Pharmazie in unzerer Zeit, 17(4), 1988, 97-101., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 315300; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.9±0.1 g/cm3
Boiling Point: 463.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.1±26.5 °C
Index of Refraction: 1.903
Molar Refractivity: 33.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.46
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.00
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.00
Polar Surface Area: 70 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 91.4±7.0 dyne/cm
Molar Volume: 72.0±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) =  -1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-007  (Modified Grain method)
    Subcooled liquid VP: 1.02E-005 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):  8.234e+005
       log Kow used: -1.14 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.200E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.14  (KowWin est)
  Log Kaw used:  -11.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.7457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8984  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0471
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8020
 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):  0.00136 Pa (1.02E-005 mm Hg)
  Log Koa (Koawin est  ): 10.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  0.00513 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0738 
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  0.291 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.1890 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.878 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  929.6
      Log Koc:  2.968 

 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: -1.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.055E+009  hours   (3.356E+008 days)
    Half-Life from Model Lake : 8.787E+010  hours   (3.661E+009 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       2.2e-006        1.74         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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