IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data
Identification
Product Name3-AminopyridineIUPAC Namepyridin-3-amineMolecular StructureCAS Registry Number 462-08-8EINECS Number207-322-2MDL NumberMFCD00006400Beilstein Registry Number105692Synonyms3-Pyridinamin;3-Pyridinamine;3-Pyridinamine;pyridin-3-amine;T6NJ CZ;3- Aminopyridine;3-Amino-pyridine;3-pyridylamine;Amino-3 pyridine;m-Aminopyridine;MS/MS-1064463;Pyridin-3-ylamine;Pyridine, 3-amino-;β-Aminopyridine462-08-8Molecular FormulaC5H6N2Molecular Weight94.116InChIInChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2InChI KeyCUYKNJBYIJFRCU-UHFFFAOYSA-NCanonical SMILESC1=CC(=CN=C1)N
Patent InformationPatent IDTitlePublication DateEP3498694NEW BENZAMIDE DERIVATIVES AS PPAR-GAMMA MODULATORS2019WO2019/126730CHROMENOPYRIDINE DERIVATIVES AS PHOSPHATIDYLINOSITOL PHOSPHATE KINASE INHIBITORS2019US2018/230157PYRROLOPYRIDAZINE DERIVATIVES2018WO2018/169373PYRROLOTRIAZINE DERIVATIVES AS KINASE INHIBITOR2018WO2018/203194DIAZABICYCLOOCTANE DERIVATIVES COMPRISING A QUATERNERY AMMONIUM GROUP FOR USE AS ANTIBACTERIAL AGENTS2018
Physical Data
AppearanceLight yellow flaky solidSolubilityIt is soluble in water as well as soluble in alcohol, benzene.Flash Point88 ºCRefractive index1.5560 (estimate)SensitivityAir Sensitive & Hygroscopic
Melting Point, °C Solvent (Melting Point) 64hexane55 - 57ethanol62 - 63aq. ethanol63 - 64benzene, petroleum ether
Boiling Point, °C251250 - 252
Density, g·cm-3Reference Temperature, °CMeasurement Temperature, °C1.144251.24-1901.24
Description (Association (MCS))Solvent (Association (MCS))Temperature (Association (MCS)), °CPartner (Association (MCS))Stability constant of the complex with ...CCl424.94-FluorophenolStability constant of the complex with ... aq. HNO325AgNO3Enthalpy of associationacetonitrile25iodineNMR spectrum of the complexCDCl3Cu(2,4-dichloro-benzoate)2
Spectra
Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHzChemical shifts, Spectrum1Hchloroform-d125300Chemical shifts, Spectrum13Cchloroform-d12575
3-Aminopyridine CAS#: 462-08-8 NMR
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Temperature (IR Spectroscopy), °CBandspotassium bromide 27SpectrumCCl414.85 - 54.85
3-Aminopyridine CAS#: 462-08-8 IR
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Comment (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmExt./Abs. Coefficient, l·mol-1cm-1Absorption maximaH2O, H2SO4Ratio of solvents: 66percent2585740Absorption maximaH2O, NaOHRatio of solvents: 0.1N232, 2908600, 3120
Route of Synthesis (ROS)
Route of Synthesis (ROS) of 3-Aminopyridine CAS 462-08-8
ConditionsYieldWith hydrogen In ethyl acetate at 20℃; under 7600.51 Torr; for 6h; Autoclave;99%With 0.2C27H36N2*Pt; hydrogen In tetrahydrofuran at 60℃; under 3000.3 Torr; for 5h; chemoselective reaction;99%With hydrogen In ethyl acetate under 760.051 Torr; for 2h; Heating; Flow reactor; Green chemistry;99%With hydrogen; triethylamine In ethanol; water at 110℃; under 30003 Torr; for 24h; Autoclave;98%With hydrogen In 2-methyltetrahydrofuran; water at 40℃; under 15001.5 Torr; for 24h; chemoselective reaction;98%With sodium tetrahydroborate In water at 20℃; for 1.5h; chemoselective reaction;Experimental Procedure General procedure: In a typical experiment, 0.5mmol of nitroarene and 0.002g(2mol%) NiNPs/DNA were added to 2mL water and thenstirred for 2-3min for thoroughly mixing. Subsequently,1mmol of NaBH4was added to the reaction mixture undermagnetic stirring at room temperature. The extent of thereaction was monitored by thin layer chromatography.Reproducibility of the results was checked by repeating theruns at least three times and was found to be within acceptablelimits (± 3%). When the reaction was completed, thereaction mixture was diluted with ethyl acetate and the catalystwas recovered by centrifugation. The combined organicfractions were dried over Na2SO4and evaporated underreduced pressure. The crude product was purified by columnchromatography on silica gel with a mixture of ethyl acetateand n-hexane as the eluent, and the ratio of ethyl acetate andn-hexane was depended on the structure of the products.The structure of isolated products was verified by 1H NMR. 97%
Safety and Hazards
Pictogram(s)SignalDangerGHS Hazard StatementsH300: Fatal if swallowed H301: Toxic if swallowed H311: Toxic in contact with skin H315: Causes skin irritation H319: Causes serious eye irritation H331: Toxic if inhaled H335: May cause respiratory irritation H373: Causes damage to organs through prolonged or repeated exposure H400: Very toxic to aquatic life H410: Very toxic to aquatic life with long lasting effects Information may vary between notifications depending on impurities, additives, and other factors. Precautionary Statement CodesP260, P261, P264, P270, P271, P273, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P311, P312, P314, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P391, P403+P233, P405, and P501(The corresponding statement to each P-code can be found at the GHS Classification page.)
Other Data
TransportationClass 6.1; Packaging Group: II; UN Number: 2671Under the room temperature and away from lightHS Code290621StorageUnder the room temperature and away from lightShelf Life1 yearMarket PriceUSD 45/kg
DruglikenessLipinski rules componentMolecular Weight94.116logP-0.047HBA2HBD1Matching Lipinski Rules4Veber rules componentPolar Surface Area (PSA)38.91Rotatable Bond (RotB)0Matching Veber Rules2
BioactivityIn vitro: EfficacyQuantitative Results
pXParameterValue (qual)Value (quant)UnitTargetEffect8.05pIC50(Virus replication) =8.05antiviral agent8.05pIC50=8.05Topoisomerase dna ii 180kda (Beta) :Wild5.65EC90(Amount Of P24 Protein)>20 µM5.48IC50(protease activity)3.3µM4.63IC5023.45μgantifungal agent4.59IC502.45μg/mlantifungal agent4.45IC503.33μg/mlantifungal agent4stimulation rateActiveHigh voltage-activated calcium channel :Wild3.44IC5034.55μg/mlantifungal agent
Quantitative Results1 of 10Effectinhibitory activityTargetD-amino-acid oxidase :WildSubstance action on targetInhibitorAssay Description Inhibitory concentration of compound against human recombinant D-amino acid oxidase (DAO) expressed in Escherichia coli BL21(DE3)pLysS cells upon incubation in 40 mM sodium pyrophosphate, pH 8.3 for 10 mins at 37 degree C using 10 mM D-Alanine as substrate 2 of 10 Assay DescriptionClog P value of the compound was calculated using Hansch's LogP MeasurementClog P value of the compound 3 of 10Assay DescriptionDissociation constant of the compound was measured by using Hammett's equation MeasurementDissociation constant4 of 10Assay DescriptionHydrogen bond acidity of the compound was determinedMeasurementHydrogen bond acidity5 of 10 TargetFatty-acid amide hydrolase 1:WildSubstance action on targetInhibitorAssay DescriptionInhibitory actvity of the compound against Fatty acid amide hydrolase in 0.1 M sodium phosphate, pH 8.06 of 10Assay DescriptionAcid dissociation constant of compound was determinedMeasurementAcid dissociation constant7 of 10Biological materialCEM-T4 cell lineAssay DescriptionSelectivty index of compound was measured as Cytotoxic concentration against mock infected CEM-T4 cells to that of effective concentration required to acieve HIV induced cytopathogenicityResultsSI50 not calculatedMeasurementSI508 of 10EffectGenotoxicBiological materialHL-60 cell line9 of 10Effectantibiotic agentBiological materialStaphylococcus aureusAssay DescriptionEffect : antistaphylococcal10 of 10Resultseffect on phosphatidylcholine secretion in primary cultures of rat type II pneumocytes
Toxicity/Safety PharmacologyQuantitative Results
pXParameterValue (qual)Value (quant)UnitEffect1inhibition rate12.5%1inhibition rateNot active1inhibition rateNot active1inhibition rate10%1inhibition rateNot active1inhibition rateNot active1CC50 (cytotoxic concentration)>1060μMCytotoxic1CC90>1060μMCytotoxic
Use Pattern3-Aminopyridine CAS#: 462-08-8 is an intermediate in pesticides and dyes; pesticide raw materials; analytical reagents.
https://www.chemwhat.com/pentaethylene-glycol-cas-4792-15-8/
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