Methylhalfordinol (CHEM031927)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:01:13 UTC
Update Date2016-11-09 01:19:22 UTC
Accession NumberCHEM031927
Identification
Common NameMethylhalfordinol
ClassSmall Molecule
DescriptionMethylhalfordinol is found in fruits. Methylhalfordinol is an alkaloid from ripe fruits of Aegle marmelos (bael fruit) and the aerial parts of Triphasia trifolia (limeberry).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(3-Pyridyl)-5-(4-methoxyphenyl)oxazoleHMDB
3-[5-(4-Methoxyphenyl)-2-oxazolyl]pyridine, 9ciHMDB
Chemical FormulaC15H12N2O2
Average Molecular Mass252.268 g/mol
Monoisotopic Mass252.090 g/mol
CAS Registry Number33864-03-8
IUPAC Name3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridine
Traditional Name3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridine
SMILESCOC1=CC=C(C=C1)C1=CN=C(O1)C1=CN=CC=C1
InChI IdentifierInChI=1S/C15H12N2O2/c1-18-13-6-4-11(5-7-13)14-10-17-15(19-14)12-3-2-8-16-9-12/h2-10H,1H3
InChI KeyLHPXYPROPRFEQE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassOxazoles
Direct ParentPhenyl-1,3-oxazoles
Alternative Parents
Substituents
  • Phenyl-1,3-oxazole
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • 2,5-disubstituted 1,3-oxazole
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Ether
  • Oxacycle
  • Azacycle
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organopnictogen 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 Solubility0.12 g/LALOGPS
logP2.72ALOGPS
logP2.13ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)3.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area48.15 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity81.19 m³·mol⁻¹ChemAxon
Polarizability27.3 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6t-1940000000-068854ed4bd656e5f4bcSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTOF , Positivesplash10-0v5i-0369000000-49fefda6aedea749507cSpectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-03dr-0490000000-f2d17e2cac1f05e94dbfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-47f23d3e333ca456f41dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-049dac1079a6fd243614Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udj-6890000000-939b7e9e363383c20505Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-60d9f231d1fbc856075eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-9d63549e5f5f10eb6834Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fxt-2950000000-ed9ae5a5e47ddf2691c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-229652fa3e4351b39559Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-08cb1c5b61a07844e7abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1790000000-deb94435a6046940644bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-2d8e309f77783a76b09dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-081513055cb0fcab0bc6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9330000000-48c7774f975a3a72123eSpectrum
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 IDHMDB0038571
FooDB IDFDB017961
Phenol Explorer IDNot Available
KNApSAcK IDC00057353
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID809295
ChEBI IDNot Available
PubChem Compound ID928446
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.