Showing Compound Card for 2-Aminopyridine (CDB005483)

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Record Information
Version1.0
Created at2020-04-27 16:25:05 UTC
Updated at2021-01-04 20:37:44 UTC
CannabisDB IDCDB005483
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Aminopyridine
Description2-Aminopyridine also known as alpha-Aminopyridine, belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring. 2-Aminopyridine is a weakly basic compound (based on its pKa). 2-Aminopyridine is one of three isomeric aminopyridines. It is a water soluble, colourless to light brown solid that is used in the production of a number of drugs. Several drugs containing the 2-aminopyridine pharmacophore are already offered on the market, such as piroxicam, tenoxicam, sulfasalazine (anti-inflammatory drugs), delavirdine, an anti-HIV drug, sulfapyridine, an antibacterial and tripelenaminem an antihistaminic drug (doi: 10.22376/ijpbs.2017.8.2.p338-355). Industrially, it is produced by the reaction of sodium amide with pyridine, which is known as the Chichibabin reaction ( Ref:DOI ). 2-Aminopyriding has an acute toxicity with an LD50 = 200 mg/kg (rat, oral). 2-Aminopyridine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Pyridin-2-amineChEMBL
Pyridin-2-ylamineChEMBL
2-AminopyridinChEMBL
alpha-AminopyridineMeSH
alpha-Aminopyridine, hydrochlorideMeSH
alpha-Aminopyridine, mononitrateMeSH
alpha-Aminopyridine, sulfateMeSH
Ortho-aminopyridineMeSH
Chemical FormulaC5H6N2
Average Molecular Weight94.12
Monoisotopic Molecular Weight94.0531
IUPAC Namepyridin-2-amine
Traditional Name2-aminopyridine
CAS Registry Number24843-39-8
SMILES
NC1=CC=CC=N1
InChI Identifier
InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)
InChI KeyICSNLGPSRYBMBD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassAminopyridines and derivatives
Direct ParentAminopyridines and derivatives
Alternative Parents
Substituents
  • Aminopyridine
  • Imidolactam
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.42ALOGPS
logP0.52ChemAxon
logS0.42ALOGPS
pKa (Strongest Basic)6.84ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.91 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.92 m³·mol⁻¹ChemAxon
Polarizability9.69 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Aminopyridine, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Aminopyridine, 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Aminopyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-dae426140ae1e3836d30Spectrum
Predicted GC-MS2-Aminopyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 6V, positivesplash10-0002-9000000000-6d6afa602eb5c70e75c62020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 18V, positivesplash10-0002-9000000000-8b320fbfc44586db12962020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 3V, positivesplash10-0002-9000000000-4d505fc73de3ed1919752020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 4V, positivesplash10-0002-9000000000-6d77d507cebada2c85842020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 5V, positivesplash10-0002-9000000000-bac357cfc480413314862020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 7V, positivesplash10-0002-9000000000-caa3627acea4ca05ce5f2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 10V, positivesplash10-0002-9000000000-d9e15f672896794d69152020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 15V, positivesplash10-004j-9000000000-46b8798d0bb7a6bcab8c2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 17V, positivesplash10-004j-9000000000-aaa98e0d298b36f024682020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 20V, positivesplash10-004i-9000000000-5f8029f6dce04c25db332020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 23V, positivesplash10-004i-9000000000-b53758685e66fd25dccb2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 25V, positivesplash10-004i-9000000000-fd475084754526cf7e4c2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 27V, positivesplash10-0fb9-9000000000-4315908cebae728c0c132020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 30V, positivesplash10-0fb9-9000000000-1a28d5e0ac82cfa92cac2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 33V, positivesplash10-0ufr-9000000000-c4bb54fbaeae5851318d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 35V, positivesplash10-0ufr-9000000000-cb9d86c09bff52724daf2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 40V, positivesplash10-0udi-9000000000-2984f5a0a23bf05a08192020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 45V, positivesplash10-0udi-9000000000-0d922b1e656c207752f62020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-0002-9000000000-f5f36c33046e535b0fa62020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-b99845d193b31a5354862016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-5741d9220361adeae32a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6t-9000000000-58dc12e45341a6c26a912016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-b0aa11a35a04d9f2f6d52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-8de9f2ca6c3c05f5f8b32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-ac04c559e34c9247ff592016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0245026
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10008
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available