2-Propenoic acid, 2-methyl-, 2-(2-oxo-1-imidazolidinyl)ethyl ester (CHEM015319)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:48:22 UTC
Update Date2026-04-17 19:27:25 UTC
Accession NumberCHEM015319
Identification
Common Name2-Propenoic acid, 2-methyl-, 2-(2-oxo-1-imidazolidinyl)ethyl ester
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(2-Hydroxy-4,5-dihydro-1H-imidazol-1-yl)ethyl 2-methylprop-2-enoic acidGenerator
Chemical FormulaC9H14N2O3
Average Molecular Mass198.222 g/mol
Monoisotopic Mass198.100 g/mol
CAS Registry Number86261-90-7
IUPAC Name2-(2-hydroxy-4,5-dihydro-1H-imidazol-1-yl)ethyl 2-methylprop-2-enoate
Traditional Name2-(2-hydroxy-4,5-dihydroimidazol-1-yl)ethyl 2-methylprop-2-enoate
SMILESCC(=C)C(=O)OCCN1CCN=C1O
InChI IdentifierInChI=1S/C9H14N2O3/c1-7(2)8(12)14-6-5-11-4-3-10-9(11)13/h1,3-6H2,2H3,(H,10,13)
InChI KeyPFPUZMSQZJFLBK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as imidazolidinones. These are organic compounds containing an imidazolidinone moiety, which is an imidazolidine ring bearing a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolidines
Sub ClassImidazolidines
Direct ParentImidazolidinones
Alternative Parents
Substituents
  • Imidazolidinone
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Carbonic acid derivative
  • Urea
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
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 Solubility8.77 g/LALOGPS
logP0.16ALOGPS
logP-0.4ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)-2.9ChemAxon
pKa (Strongest Basic)15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area62.13 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.23 m³·mol⁻¹ChemAxon
Polarizability20.55 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ot-3900000000-e08acc993e6caefd62d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05mo-9300000000-e7c2f38e2329c25ff557Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ko-9000000000-be6f76d8dd7b96ac610fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000b-4900000000-97a23bbc973071274ac1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9500000000-4ea9651d9925a0c2268cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-4d83a2613c841667043dSpectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID643493
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available