Inherent Properties, Identifiers and References
ChemSpider ID: 2010
Empirical Formula: C5H4N4O
Molecular Weight: 136.1115
Nominal Mass: 136 Da
Average Mass: 136.1115 Da
Monoisotopic Mass: 136.038511 Da
Quick Links: Permalink Similar Isomers
Systematic Name: 1,2-dihydropyrazolo[4,3-e]pyrimidin-4-one
SMILES: O=C2/N=C\N=C/1\NN\C=C\12
InChI: InChI=1/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
InChIKey: OFCNXPDARWKPPY-UHFFFAOYAL
(Details...) Wikipedia Article(s)
Allopurinol is a drug used primarily to treat conditions arising from excess uric acid in blood plasma. Most notable of these conditions is chronic gout. Allopurinol does not alleviate acute attacks of gout, but is useful in preventing recurrence. Allopurinol has been used in the United States since 1964. Read more... or Edit at Wikipedia...
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User Data

  • experimental physchem properties
    • Melting Point: >300
    • Solubility: -2.38
  • miscellaneous
    • Safety: DANGER: POISON, teratogen, mutagen, GI/liver/kidney damage
    • Source: synthetic
Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1,5-Dihyd​ro-4H-pyr​azolo(3,4​-d)pyrimi​din-4-one

1,5-Dihyd​ro-4H-pyr​azolo(3,4​-d)pyrimi​din-4-one​ (9CI)

1,5-Dihyd​ro-4H-pyr​azolo(3,4​-d)pyrimi​dine-4-one

1,5-Dihyd​ro-4H-pyr​azolo[3,4​-d]pyrimi​din-4-one

1,5-Dihyd​ro-pyrazo​lo[3,4-d]​pyrimidin​-4-one

1H-Pyrazo​lo[3,4-d]​pyrimidin​-4-ol

4H-Pyrazo​lo(3,4-d)​pyrimidin​-4-one, 1​,5-dihydr​o-

4H-Pyrazo​lo[3,4-d]​pyrimidin​-4-one, 1​,5-dihydr​o-

Allopurin​ol [Wiki]

Sigapurol

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Database ID(s)

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(Details...) Predicted Properties
LogP: ACD/LogP: -0.95
XLogP: -1.00
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -1.52 ACD/LogD (pH 7.4): -0.97
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1.95 ACD/KOC (pH 7.4): 6.96
#H bond acceptors: 5 #H bond donors: 2
#Freely Rotating Bonds: 0 Polar Surface Area: 48.27 Å2
Index of Refraction: 1.902 Molar Refractivity: 33.55 cm3
Molar Volume: 71.9 cm3 Polarizability: 13.3 10-24cm3
Surface Tension: 91.4 dyne/cm Density: 1.89 g/cm3
Flash Point: 129.7 °C Enthalpy of Vaporization: 53.02 kJ/mol
Boiling Point: 290.8 °C at 760 mmHg Vapour Pressure: 0.00203 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 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