ChemSpider 2D Image | 3-Isobutyl-1-methylxanthine | C10H14N4O2

3-Isobutyl-1-methylxanthine

  • Molecular FormulaC10H14N4O2
  • Average mass222.244 Da
  • Monoisotopic mass222.111679 Da
  • ChemSpider ID3627

More details:






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

1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(2-methylpropyl)- [ACD/Index Name]
3-Isobutyl-1-methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3-Isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3-Isobutyl-1-méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
3-Isobutyl-1-methylxanthine
[28822-58-4]
1H-purine-2,6-dione, 3,9-dihydro-1-methyl-3-(2-methylpropyl)
1-methyl-3-(2-methylpropyl)-1,3,7-trihydropurine-2,6-dione
1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
1-methyl-3-(2-methylpropyl)-2,3,6,9-tetrahydro-1H-purine-2,6-dione
More...

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

AIDS008701 [DBID]
AIDS-008701 [DBID]
Bio1_000456 [DBID]
Bio1_000945 [DBID]
Bio1_001434 [DBID]
Bio2_000407 [DBID]
Bio2_000887 [DBID]
C13708 [DBID]
CCRIS 4290 [DBID]
DivK1c_000922 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Drug Status:

      experimental Microsource [01505298]
    • Compound Source:

      synthetic Microsource [01505298]
    • Bio Activity:

      Adenosine Receptor MedChem Express HY-12318
      Antidepressant; Zerenex Molecular [ZBioX-0477]
      Enzymes Tocris Bioscience 2845
      GPCR/G protein MedChem Express HY-12318
      GPCR/G protein; Metabolic Enzyme/Protease; MedChem Express HY-12318
      IBMX(NSC165960; SC2964) is a competitive nonselective PDEs inhibitor with IC50 of 2-50 uM but does not inhibit PDE8 or PDE9; nonselective adenosine receptor antagonist. MedChem Express
      IBMX(NSC165960; SC2964) is a competitive nonselective PDEs inhibitor with IC50 of 2-50 uM but does not inhibit PDE8 or PDE9; nonselective adenosine receptor antagonist.; IC50 value: 2-50 uM[1]; Target: PDE/Adenosine receptor inhibitor; IBMX raises intracellular cAMP, activates PKA, inhibits TNF-alpha and leukotriene synthesis, and reduces inflammation and innate immunity. MedChem Express HY-12318
      IBMX(NSC165960; SC2964) is a competitive nonselective PDEs inhibitor with IC50 of 2-50 uM but does not inhibit PDE8 or PDE9; nonselective adenosine receptor antagonist.;IC50 value: 2-50 uM[1];Target: PDE/Adenosine receptor inhibitor;IBMX raises intracellular cAMP, activates PKA, inhibits TNF-alpha and leukotriene synthesis, and reduces inflammation and innate immunity. MedChem Express HY-12318
      PDE inhibitor (non-selective) Tocris Bioscience 2845
      Phosphodiesterase inhibitor (IC50 values are 13, 18, 19, 32 and 50 ?M for PDE4, PDE3, PDE1, PDE5 and PDE2 respectively). Suppresses ?-adrenoceptor-mediated 5-HT release from neuroendocrine epithelial cells (IC50 = 1.3 ?M). Facilitates differentiation of neural progenitor cells in vitro. Tocris Bioscience 2845
      Phosphodiesterase inhibitor (IC50 values are 13, 18, 19, 32 and 50 ?M for PDE4, PDE3, PDE1, PDE5 and PDE2 respectively). Suppresses ?-adrenoceptor-mediated 5-HT release from neuroendocrine epithelial cells (IC50 = 1.3 ?M). Facilitates differentiation of neural progenitor cells in vitro. Tocris Bioscience 2845
      Phosphodiesterases Tocris Bioscience 2845
  • Gas Chromatography
    • Retention Index (Kovats):

      2062 (estimated with error: 83) NIST Spectra mainlib_247949, replib_235336
      2150 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 28822584; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2150 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 28822584; 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: 1.3±0.1 g/cm3
Boiling Point: 445.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 223.3±26.5 °C
Index of Refraction: 1.569
Molar Refractivity: 57.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.05
ACD/KOC (pH 5.5): 110.86
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.80
ACD/KOC (pH 7.4): 105.51
Polar Surface Area: 69 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 173.9±3.0 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) =  1.01
    Log Kow (Exper. database match) =  1.15
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.59E-010  (Modified Grain method)
    MP  (exp database):  200-201 deg C
    Subcooled liquid VP: 6.03E-008 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):  3490
       log Kow used: 1.15 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1112.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.198E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (exp database)
  Log Kaw used:  -9.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6417
   Biowin2 (Non-Linear Model)     :   0.4633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7080  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5271  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0591
   Biowin6 (MITI Non-Linear Model):   0.0329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3621
 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):  8.04E-006 Pa (6.03E-008 mm Hg)
  Log Koa (Koawin est  ): 10.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.373 
       Octanol/air (Koa) model:  0.0216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.634 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1558 E-12 cm3/molecule-sec
      Half-Life =     0.409 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (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 = 0.185 (BCF = 1.533)
       log Kow used: 1.15 (expkow database)

 Volatilization from Water:
    Henry LC:  3.92E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.227E+008  hours   (9.278E+006 days)
    Half-Life from Model Lake : 2.429E+009  hours   (1.012E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00088         9.81         1000       
   Water     38.8            900          1000       
   Soil      61.1            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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