SciFinder®CAS Registry Number: 951624-49-0C13 H11 F N4 O2H-Imidazo[4,5-b]pyridin-2-one, 5-[[(4-fluorophenyl)methyl]amino]-1,3-dihydro-Page 1Source of Registration: Chemical Catalog
Supplier: TOSLab, Advanced Technology for Organic Compounds
Predicted Properties: Biological Chemical Density Lipinski and Related Spectra Structure-related Thermal
Biological PropertiesValueConditionBioconcentration Factor1.0pH 1 Temp: 25 °CBioconcentration Factor1.0pH 2 Temp: 25 °CBioconcentration Factor1.0pH 3 Temp: 25 °CBioconcentration Factor3.31pH 4 Temp: 25 °CBioconcentration Factor20.4pH 5 Temp: 25 °CBioconcentration Factor44.6pH 6 Temp: 25 °CBioconcentration Factor50.6pH 7 Temp: 25 °CBioconcentration Factor51.2pH 8 Temp: 25 °CBioconcentration Factor51.3pH 9 Temp: 25 °CBioconcentration Factor50.7pH 10 Temp: 25 °CChemical PropertiesValueConditionKoc1.88pH 1 Temp: 25 °CKoc2.22pH 2 Temp: 25 °CKoc5.63pH 3 Temp: 25 °CKoc37.6pH 4 Temp: 25 °CKoc232pH 5 Temp: 25 °CKoc506pH 6 Temp: 25 °CKoc575pH 7 Temp: 25 °CKoc582pH 8 Temp: 25 °CKoc582pH 9 Temp: 25 °CKoc576pH 10 Temp: 25 °ClogD0.06pH 1 Temp: 25 °ClogD0.13pH 2 Temp: 25 °ClogD0.54pH 3 Temp: 25 °ClogD1.36pH 4 Temp: 25 °ClogD2.15pH 5 Temp: 25 °ClogD2.49pH 6 Temp: 25 °ClogD2.55pH 7 Temp: 25 °ClogD2.55pH 8 Temp: 25 °ClogD2.55pH 9 Temp: 25 °ClogD2.55pH 10 Temp: 25 °ClogP2.553±0.960Temp: 25 °CMass Intrinsic SolubilitySparingly Soluble (0.19 g/L)Temp: 25 °CMass SolubilitySoluble (59 g/L)pH 1 Temp: 25 °CMass SolubilitySoluble (52 g/L)pH 2 Temp: 25 °CMass SolubilitySoluble (20 g/L)pH 3 Temp: 25 °CMass SolubilitySlightly Soluble (3.1 g/L)pH 4 Temp: 25 °CMass SolubilitySparingly Soluble (0.49 g/L)pH 5 Temp: 25 °CMass SolubilitySparingly Soluble (0.22 g/L)pH 6 Temp: 25 °C
Note
(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)Note(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)
Copyright © 2013 American Chemical Society (ACS). All Rights Reserved.
SciFinder®
Mass SolubilityMass SolubilityMass SolubilityMass SolubilityMass Solubility
Molar Intrinsic SolubilityMolar SolubilityMolar SolubilityMolar SolubilityMolar SolubilityMolar SolubilityMolar SolubilityMolar SolubilityMolar SolubilityMolar SolubilityMolar SolubilityMolar SolubilityMolecular WeightpKapKa
Vapor PressureDensity PropertiesDensity
Molar Volume
Lipinski and Related PropertiesFreely Rotatable BondsH AcceptorsH Donors
H Donor/Acceptor SumlogP
Molecular WeightSpectra Properties
Carbon-13 NMR SpectrumProton NMR Spectrum
Structure-related PropertiesPolar Surface AreaThermal PropertiesBoiling Point
Enthalpy of VaporizationFlash Point
Sparingly Soluble (0.20 g/L)Sparingly Soluble (0.19 g/L)Sparingly Soluble (0.19 g/L)Sparingly Soluble (0.20 g/L)Sparingly Soluble (0.19 g/L)
Sparingly Soluble (7.5E-4 mol/L)Soluble (0.23 mol/L)Soluble (0.20 mol/L)
Slightly Soluble (0.078 mol/L)Slightly Soluble (0.012 mol/L)Sparingly Soluble (1.9E-3 mol/L)Sparingly Soluble (8.6E-4 mol/L)Sparingly Soluble (7.6E-4 mol/L)Sparingly Soluble (7.5E-4 mol/L)Sparingly Soluble (7.5E-4 mol/L)Sparingly Soluble (7.6E-4 mol/L)Sparingly Soluble (7.5E-4 mol/L)258.2512.06±0.206.20±0.207.07E-5 TorrValue
1.398±0.06 g/cm3184.6±3.0 cm3/molValue2538
2.553±0.960258.25Value
See spectrumSee spectrumValue66.1 A2Value
343.4±37.0 °C58.72±3.0 kJ/mol161.5±26.5 °C
pH 7 Temp: 25 °CpH 8 Temp: 25 °CpH 9 Temp: 25 °CpH 10 Temp: 25 °C
Unbuffered Water pH 8.01 Temp: 25 °CTemp: 25 °C
pH 1 Temp: 25 °CpH 2 Temp: 25 °CpH 3 Temp: 25 °CpH 4 Temp: 25 °CpH 5 Temp: 25 °CpH 6 Temp: 25 °CpH 7 Temp: 25 °CpH 8 Temp: 25 °CpH 9 Temp: 25 °CpH 10 Temp: 25 °C
Unbuffered Water pH 8.01 Temp: 25 °CMost Acidic Temp: 25 °CMost Basic Temp: 25 °CTemp: 25 °CCondition
Temp: 20 °C Press: 760 TorrTemp: 20 °C Press: 760 TorrCondition
(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)(1)Note(1)(1)Note(1)(1)(1)(1)(1)(1)Note(2)(2)Note(1)Note(1)(1)(1)
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Temp: 25 °CCondition
ConditionCondition
Press: 760 TorrPress: 760 Torr
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2013 ACD/Labs)
(2) Predicted NMR data calculated using Advanced Chemistry Development, Inc. (ACD/Labs) Software V11.01 (© 1994-2013 ACD/Labs)
Copyright © 2013 American Chemical Society (ACS). All Rights Reserved.