Record Information
Version1.0
Creation date2010-04-08 22:04:41 UTC
Update date2019-11-26 02:55:18 UTC
Primary IDFDB000741
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Pyrrolidinone
DescriptionPresent in red ginseng 2-Pyrrolidone (2-Pyrrolidinone,2-Pyrol) is an organic compound consisting of a five-membered lactam. It is a colorless liquid which is used in industrial settings as a high-boiling non-corrosive polar solvent for a wide variety of applications. It is miscible with a wide variety of other solvents including water, ethanol, diethyl ether, chloroform, benzene, ethyl acetate and carbon disulfide.; 2-Pyrrolidone is an intermediate in the manufacture of polymers such as polyvinylpyrrolidone and polypyrrolidone.; Pyrrolidinone is a lactam cyclization product of gamma-aminobutyric acid (GABA). (PMID 10332870); Vigabatrin (VGB, an antiepileptic drug) increases human brain gamma-aminobutyric acid (GABA) and the related metabolites, including 2-pyrrolidinone. Patients taking VGB are expected to have an increase of these metabolites. (PMID 10403220, 10840398); 2-Pyrrolidone is an organic compound consisting of a five-membered lactam. It is a colorless liquid which is used in industrial settings as a high-boiling non-corrosive polar solvent for a wide variety of applications. It is miscible with a wide variety of other solvents including water, ethanol, diethyl ether, chloroform, benzene, ethyl acetate and carbon disulfide. -- Wikipedia. 2-Pyrrolidinone is found in beverages.
CAS Number616-45-5
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
logP-0.58ChemAxon
pKa (Strongest Acidic)11.71ChemAxon
pKa (Strongest Basic)8.52ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity22.26 m³·mol⁻¹ChemAxon
Polarizability8.7 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H14N2O2
IUPAC name4,5-dihydro-1H-pyrrol-2-ol; pyrrolidin-2-one
InChI IdentifierInChI=1S/2C4H7NO/c2*6-4-2-1-3-5-4/h1-3H2,(H,5,6);2,5-6H,1,3H2
InChI KeyDSCOHTVBTNDPQA-UHFFFAOYSA-N
Isomeric SMILESOC1=CCCN1.O=C1CCCN1
Average Molecular Weight170.209
Monoisotopic Molecular Weight170.105527702
Classification
Description Belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassPyrrolidones
Direct ParentPyrrolidine-2-ones
Alternative Parents
Substituents
  • 2-pyrrolidone
  • Pyrroline
  • Secondary carboxylic acid amide
  • Lactam
  • Ketene acetal or derivatives
  • Carboxamide group
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Carboxylic acid derivative
  • Alkanolamine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
SpectraNot Available
ChemSpider ID11530
ChEMBL IDCHEMBL276849
KEGG Compound IDC11118
Pubchem Compound ID12025
Pubchem Substance IDNot Available
ChEBI ID7307
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02039
CRC / DFC (Dictionary of Food Compounds) IDBGS32-V:BGS32-V
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 ID2-Pyrrolidone
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
BisonExpected but not quantifiedNot AvailableHMDB
Cattle (Beef, Veal)Expected but not quantifiedNot AvailableHMDB
ChickenExpected but not quantifiedNot AvailableHMDB
ElkExpected but not quantifiedNot AvailableHMDB
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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
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference