Record Information
Version1.0
Creation date2010-04-08 22:06:01 UTC
Update date2020-09-17 15:35:08 UTC
Primary IDFDB003941
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGlucosidase
DescriptionEthylenimine, also known as aziridine or azacyclopropane, belongs to the class of organic compounds known as aziridines. These are organic compounds containing a saturated three-member heterocycle with one amino group and two methylene groups. Ethylenimine is a very strong basic compound (based on its pKa). Ethylenimine consists of a three-membered heterocycle (CH2)2NH. It is a colorless, toxic, volatile liquid that is of significant practical interest. Ethylen imine is produced industrially from aminoethanol via two related routes. The Nippon Shokubai process requires an oxide catalyst and high temperatures to affect the dehydration. In the Wenker synthesis, the aminoethanol is converted to the sulfate ester, which undergoes base-induced sulfate elimination. Older methods entailed amination of 1,2-dichloroethane and cyclization of 2-chloroethylamine. Ethylenimine has been reported to be found in soybean and wild celery.
CAS Number151-56-4
Structure
Thumb
Synonyms
SynonymSource
AzacyclopropaneChEBI
DimethyleneimineChEBI
EIChEBI
EthyleneimineChEBI
EthylenimineChEBI
Aziridine, conjugate acidMeSH
Predicted Properties
PropertyValueSource
Water Solubility641 g/LALOGPS
logP-1.1ALOGPS
logP-0.36ChemAxon
logS1.17ALOGPS
pKa (Strongest Basic)8.04ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity12.72 m³·mol⁻¹ChemAxon
Polarizability4.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC2H5N
IUPAC nameaziridine
InChI IdentifierInChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2
InChI KeyNOWKCMXCCJGMRR-UHFFFAOYSA-N
Isomeric SMILESC1CN1
Average Molecular Weight43.0678
Monoisotopic Molecular Weight43.042199165
Classification
Description Belongs to the class of organic compounds known as aziridines. These are organic compounds containing a saturated three-member heterocycle with one amino group and two methylene groups.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAziridines
Sub ClassNot Available
Direct ParentAziridines
Alternative Parents
Substituents
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Aziridine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSGlucosidase, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGlucosidase, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-88d0fa60ecb1fdd4d592Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-da24bc95f25456d86541Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-a743ed93536e427ea0e5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-e69b8575d79834dc0800Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-d63723f6af76aeac1f24Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-6d29609ca27e1ce7c3b6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-9cf36baccac69593c69fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-9cf36baccac69593c69fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-65d82120b6decd8ce3acSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-24de0ec09a27e39d6663Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-24de0ec09a27e39d6663Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-d2247bfdcb7c8df7e6b2Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID9033
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDGLUCOSIDASE
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
FoodReference
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).