1-PYRROLINE (CHEM007380)

Record Information
Version1.0
Creation Date2016-05-19 02:24:51 UTC
Update Date2026-08-22 18:28:19 UTC
Accession NumberCHEM007380
Identification
Common Name1-PYRROLINE
ClassSmall Molecule
Description
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,4-Dihydro-2H-pyrroleChEBI
Delta(1)-PyrrolineChEBI
Δ(1)-pyrrolineGenerator
Pyr1HMDB
delta-PyrroliniumMeSH, HMDB
Chemical FormulaC4H7N
Average Molecular Mass69.105 g/mol
Monoisotopic Mass69.058 g/mol
CAS Registry Number5724-81-2
IUPAC Name3,4-dihydro-2H-pyrrole
Traditional Name1-pyrroline
SMILESC1CC=NC1
InChI IdentifierInChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2
InChI KeyZVJHJDDKYZXRJI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolines
Sub ClassNot Available
Direct ParentPyrrolines
Alternative Parents
Substituents
  • Pyrroline
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Imine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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 Solubility9.06 g/LALOGPS
logP1.26ALOGPS
logP0.081ChemAxon
logS-0.88ALOGPS
pKa (Strongest Basic)8.68ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.57 m³·mol⁻¹ChemAxon
Polarizability7.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
DrugBank IDNot Available
HMDB IDHMDB0012497
FooDB IDFDB008292
Phenol Explorer IDNot Available
KNApSAcK IDC00007606
BiGG IDNot Available
BioCyc IDCPD-6124
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPyrroline
Chemspider ID72096
ChEBI ID19092
PubChem Compound ID79803
Kegg Compound IDC15668
YMDB IDNot Available
ECMDB IDECMDB20030
References
Synthesis ReferenceNot Available
MSDSNot Available
General References