Record Information
Version1.0
Creation date2010-04-08 22:14:15 UTC
Update date2019-11-26 03:17:22 UTC
Primary IDFDB019286
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one
Description1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms. 1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one has been detected, but not quantified in, alcoholic beverages. This could make 1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one.
CAS Number104704-30-5
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility6.86 g/LALOGPS
logP0.27ALOGPS
logP0.53ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)3.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.29 m³·mol⁻¹ChemAxon
Polarizability15.06 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H11NO
IUPAC name1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]pyridin-7-one
InChI IdentifierInChI=1S/C8H11NO/c10-7-4-3-6-2-1-5-9-8(6)7/h9H,1-5H2
InChI KeyJOAMMKKZSZEDHD-UHFFFAOYSA-N
Isomeric SMILESO=C1CCC2=C1NCCC2
Average Molecular Weight137.179
Monoisotopic Molecular Weight137.084063979
Classification
Description Belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentTetrahydropyridines
Alternative Parents
Substituents
  • Tetrahydropyridine
  • Ketone
  • Secondary aliphatic amine
  • Enamine
  • Secondary amine
  • Azacycle
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a59-8900000000-2cb9e2929561508486e7Spectrum
Predicted GC-MS1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-3ab5fb89d4f90a8a697a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-4900000000-04bf0cdbf17e094178792016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0frx-9000000000-257699567f97bb4f1a972016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-cddec98f0121d4f902b52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-fef159ed8f6d68f8cbcd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-9400000000-36f1d34ac3b3df8be4b62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-fe28cc44ee8cb00ea1f82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-4de2aa1d40b66c096e192021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00rx-8900000000-e5df3f04e607b3c545c12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-933a09a85a6fcb42d0db2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-4900000000-5ed662a014932c997dc22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-4cdce95cc41e8d84a8c82021-09-24View Spectrum
NMRNot Available
ChemSpider ID4934350
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6428973
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39657
CRC / DFC (Dictionary of Food Compounds) IDLWN34-M:LWN34-M
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference