Pyridine (CHEM004154)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:36:05 UTC
Update Date2016-10-28 10:01:02 UTC
Accession NumberCHEM004154
Identification
Common NamePyridine
ClassSmall Molecule
DescriptionAn azaarene comprising a benzene core in which one -CH group is replaced by a nitrogen atom. It is the parent compound of the class pyridines.
Contaminant Sources
  • Clean Air Act Chemicals
  • DEA Chemicals
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HPV EPA Chemicals
  • IARC Carcinogens Group 3
  • STOFF IDENT Compounds
  • Tobacco Smoke Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
AzabenzeneChEBI
pyChEBI
AzineHMDB
PiridinaHMDB
PirydynaHMDB
PyridinHMDB
TritisanHMDB
Pyridine dinitrateMeSH, HMDB
Pyridine diphosphateMeSH, HMDB
Pyridine ion (1-), potassium saltMeSH, HMDB
Pyridine ion (1-), sodium saltMeSH, HMDB
Pyridine phosphateMeSH, HMDB
Pyridine cyanateMeSH, HMDB
Pyridine hydride (2:1)MeSH, HMDB
Pyridine hydrochlorideMeSH, HMDB
Pyridine ion (1-), lithium saltMeSH, HMDB
Pyridine sulfate (2:1)MeSH, HMDB
Pyridine, hydrogen bromideMeSH, HMDB
Pyridine, hydrogen fluorideMeSH, HMDB
Pyridine, hydrogen iodideMeSH, HMDB
Pyridine hydrideMeSH, HMDB
Pyridine ion (2+)MeSH, HMDB
Pyridine monosulfateMeSH, HMDB
Pyridine nitrateMeSH, HMDB
Pyridine phosphate (2:1)MeSH, HMDB
Pyridine disulfateMeSH, HMDB
Pyridine ion (1-), hydrogenMeSH, HMDB
Pyridine monohydrateMeSH, HMDB
Pyridine monophosphateMeSH, HMDB
Pyridine perbromate, 82BR-labeledMeSH, HMDB
Pyridine perchlorateMeSH, HMDB
Pyridine perchlorate, 2H-labeledMeSH, HMDB
Pyridine sulfateMeSH, HMDB
Monopyridine phosphateMeSH, HMDB
Chemical FormulaC5H5N
Average Molecular Mass79.100 g/mol
Monoisotopic Mass79.042 g/mol
CAS Registry Number110-86-1
IUPAC Namepyridine
Traditional Namepyridine
SMILESC1=CC=NC=C1
InChI IdentifierInChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
InChI KeyJUJWROOIHBZHMG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility242 g/LALOGPS
logP0.7ALOGPS
logP0.76ChemAxon
logS0.49ALOGPS
pKa (Strongest Basic)5.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity23.9 m³·mol⁻¹ChemAxon
Polarizability8.25 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ufr-9000000000-445aeb46f419295729deSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fb9-9000000000-f99a956b2e7b0837d371Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ufr-9000000000-8ef2b8f5732d5a1cf292Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ufr-9000000000-b315c8dbb33ca0192ce6Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ufr-9000000000-445aeb46f419295729deSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fb9-9000000000-f99a956b2e7b0837d371Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ufr-9000000000-8ef2b8f5732d5a1cf292Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ufr-9000000000-b315c8dbb33ca0192ce6Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-aa03d7534593ae6b2eccSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-001i-9000000000-bd7c1ddcf045ad4a0e1bSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0f89-9000000000-12fccc7e4109a156a325Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0fb9-9000000000-a78e07b9588cf0778962Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (MX-1303) , Positivesplash10-0ufr-9000000000-445aeb46f419295729deSpectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (Unknown) , Positivesplash10-0fb9-9000000000-f99a956b2e7b0837d371Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positivesplash10-0ufr-9000000000-2cda3d86aa4052c9b258Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-0ufr-9000000000-f18aef897c61f57d7867Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positivesplash10-001i-9000000000-b74351daa8b967ee139fSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positivesplash10-001i-9000000000-986d33ce2700df9c77c1Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positivesplash10-001i-9000000000-c85235c3074032fc5647Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positivesplash10-001i-9000000000-01968b84d7dd3f9574e3Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positivesplash10-001i-9000200000-e69d6650958a72bb4929Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9000000000-d87b34d2e067451d9968Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9000000000-986d33ce2700df9c77c1Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9000000000-c85235c3074032fc5647Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9000000000-01968b84d7dd3f9574e3Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9000200000-e69d6650958a72bb4929Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-001i-9000000000-3562137cb32b186627f5Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-001i-9000000000-3562137cb32b186627f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-ab33614a561aa0b36e08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-1fa69045e2c8df7163f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-ba3853dca7a52b99c4bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-291f2a9f491fa9ea0f2dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-681862e3155cf6b42942Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-9000000000-2b7f3bce495b11121385Spectrum
MSMass Spectrum (Electron Ionization)splash10-0fb9-9000000000-f3974b9899c822b2e9dcSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0000926
FooDB IDFDB014733
Phenol Explorer IDNot Available
KNApSAcK IDC00053734
BiGG IDNot Available
BioCyc IDNot Available
METLIN ID5877
PDB IDNot Available
Wikipedia LinkPyridine
Chemspider ID1020
ChEBI ID16227
PubChem Compound ID1049
Kegg Compound IDC00747
YMDB IDNot Available
ECMDB IDECMDB00926
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24364496
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24425539
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=8070089
4. Li, Jian; Ma, Xibo; Zhao, Ming; Yao, Jun; Ma, Chenyang; Wang, Ping; Wang, Xiaonan; Liu, Qingpei. Method for manufacturing pyridine with >99% purity. Faming Zhuanli Shenqing Gongkai Shuomingshu (2007), 4pp.
5. White WB, Yeh SC, Krol GJ: Nitrendipine in human plasma and breast milk. Eur J Clin Pharmacol. 1989;36(5):531-4.
6. Raemsch KD, Sommer J: Pharmacokinetics and metabolism of nifedipine. Hypertension. 1983 Jul-Aug;5(4 Pt 2):II18-24.
7. McCormick GT, Sanchez RM: Pyridine extractability of acid-fastness from Mycobacterium leprae. Int J Lepr Other Mycobact Dis. 1979 Sep;47(3):495-9.
8. Wu AH, Bristol B, Sexton K, Cassella-McLane G, Holtman V, Hill DW: Adulteration of urine by "Urine Luck". Clin Chem. 1999 Jul;45(7):1051-7.
9. Masuoka N, Kodama H, Abe T, Wang DH, Nakano T: Characterization of hydrogen peroxide removal reaction by hemoglobin in the presence of reduced pyridine nucleotides. Biochim Biophys Acta. 2003 Jan 20;1637(1):46-54.
10. Dru JD, Hsieh JY, Matuszewski BK, Dobrinska MR: Determination of felodipine, its enantiomers, and a pyridine metabolite in human plasma by capillary gas chromatography with mass spectrometric detection. J Chromatogr B Biomed Appl. 1995 Apr 21;666(2):259-67.
11. Fairbanks LD, Jacomelli G, Micheli V, Slade T, Simmonds HA: Severe pyridine nucleotide depletion in fibroblasts from Lesch-Nyhan patients. Biochem J. 2002 Aug 15;366(Pt 1):265-72.
12. Sternal RS, Davis MA: In vitro dissolution of cholesterol gallstones. Invest Radiol. 1992 Dec;27(12):1040-3.
13. Shimada T, Guengerich FP: Activation of amino-alpha-carboline, 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine and a copper phthalocyanine cellulose extract of cigarette smoke condensate by cytochrome P-450 enzymes in rat and human liver microsomes. Cancer Res. 1991 Oct 1;51(19):5284-91.
14. Egorin MJ, Kaplan RS, Salcman M, Aisner J, Colvin M, Wiernik PH, Bachur NR: Cyclophosphamide plasma and cerebrospinal fluid kinetics with and without dimethyl sulfoxide. Clin Pharmacol Ther. 1982 Jul;32(1):122-8.