N-FURFURYLPYRROLE (CHEM005791)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:06:36 UTC
Update Date2016-11-09 01:09:36 UTC
Accession NumberCHEM005791
Identification
Common NameN-FURFURYLPYRROLE
ClassSmall Molecule
Description1-(2-Furanylmethyl)-1H-pyrrole is found in alcoholic beverages. 1-(2-Furanylmethyl)-1H-pyrrole is one of the constits. of the aroma of coffee also present in bread, roasted almond, popcorn, malt, roasted chicken, beer and sandalwood oil. 1-(2-Furanylmethyl)-1H-pyrrole is a flavour ingredien
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(2-Furanmethyl)-1H-pyrroleHMDB
1-(2-Furanylmethyl)-1H-pyrrole (furfurylpyrrole)HMDB
1-(2-FurfuryI)pyrroleHMDB
1-(2-Furfuryl)-1H-pyrroleHMDB
1-(2-Furfuryl)-pyrroleHMDB
1-(2-Furfuryl)pyrroleHMDB
1-(2-Furylmethyl)-1H-pyrroleHMDB
1-Furfuryl-1H-pyrroleHMDB
1-Furfuryl-pyrroleHMDB
1-FurfurylpyrroleHMDB
1H-Pyrrole, 1-(2-furfuryl)HMDB
2-FurfurylpyrroleHMDB
FEMA 3284HMDB
N-(2-Furfuryl)pyrroleHMDB
N-Furfuryl pyrroleHMDB
N-FurfurylpyrroleHMDB
Chemical FormulaC9H9NO
Average Molecular Mass147.174 g/mol
Monoisotopic Mass147.068 g/mol
CAS Registry Number1438-94-4
IUPAC Name1-(furan-2-ylmethyl)-1H-pyrrole
Traditional Name1-(furan-2-ylmethyl)pyrrole
SMILESC(N1C=CC=C1)C1=CC=CO1
InChI IdentifierInChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
InChI KeyBTBFUBUCCJKJOZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrroles
Sub ClassSubstituted pyrroles
Direct ParentSubstituted pyrroles
Alternative Parents
Substituents
  • Substituted pyrrole
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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 Solubility0.23 g/LALOGPS
logP1.86ALOGPS
logP2.06ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.72 m³·mol⁻¹ChemAxon
Polarizability15.63 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9200000000-a4ed3813da0368b9e074Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-8c9212f6b79bf98e7b1dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1900000000-34b6d47c76cc23cd5366Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9100000000-7d500f0d9313da2ea681Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-cee8774114096ffb7c55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-2900000000-f02631ac995c7dc5436fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02ta-9300000000-76d552f5b7a5e570493cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-5900000000-5a0eac817a79cf1200ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001j-9400000000-7cf7d869d11e7f3156b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue9-9100000000-ebb08a4e806275c04306Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-46c7adeffe51c18a37d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1900000000-8c35c839c3999c6f24f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00mo-9500000000-42aa3fdfd706123603d3Spectrum
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 IDHMDB0030204
FooDB IDFDB002022
Phenol Explorer IDNot Available
KNApSAcK IDC00052571
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID14312
ChEBI IDNot Available
PubChem Compound ID15037
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.