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2-Methyl-4,5-benzoxazole

Common Name

2-Methyl-4,5-benzoxazole Description

2-Methyl-4,5-benzoxazole is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).2-Methyl-4,5-benzoxazole belongs to the family of Benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom). Structure

MOLSDFPDBSMILESInChI

Structure for HMDB32390 (2-Methyl-4,5-benzoxazole)

Synonyms

Value Source 2-MethylbenzoxazolChEBI 2-Methyl-1,3-benzoxazoleHMDB 2-Methyl-benzoxazoleHMDB 2-MethylbenzoxazoleHMDB

Chemical Formlia

C8H7NO Average Molecliar Weight

133.1473 Monoisotopic Molecliar Weight

133.052763851 IUPAC Name

2-methyl-1,3-benzoxazole Traditional Name

2-methylbenzoxazole CAS Registry Number

95-21-6 SMILES

CC1=NC2=CC=CC=C2O1

InChI Identifier

InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3

InChI Key

DQSHFKPKFISSNM-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Kingdom

Organic compounds Super Class

Organoheterocyclic compounds Class

Benzoxazoles Sub Class

Not Available Direct Parent

Benzoxazoles Alternative Parents

  • Benzenoids
  • Oxazoles
  • Heteroaromatic compounds
  • Oxacyclic compounds
  • Azacyclic compounds
  • Organooxygen compounds
  • Organonitrogen compounds
  • Hydrocarbon derivatives

    • Substituents

  • Benzoxazole
  • Benzenoid
  • Heteroaromatic compound
  • Oxazole
  • Azole
  • Oxacycle
  • Azacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound

    • Molecliar Framework

    Aromatic heteropolycyclic compounds External Descriptors

  • 1,3-benzoxazoles (CHEBI:51603 )

    • Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • Cytoplasm
  • Extracellliar

    • Physical Properties State

    Liquid Experimental Properties

    Property Value Reference Melting Point9.5 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility4.31 mg/mLALOGPS logP1.9ALOGPS logP1.44ChemAxon logS-1.5ALOGPS pKa (Strongest Basic)0.98ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count1ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area26.03 Å2ChemAxon Rotatable Bond Count0ChemAxon Refractivity37.16 m3·mol-1ChemAxon Polarizability14.21 Å3ChemAxon Number of Rings2ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Not Available Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar

    • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB009816 KNApSAcK ID

    Not Available Chemspider ID

    6955 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB32390 Metagene Link

    HMDB32390 METLIN ID

    Not Available PubChem Compound

    7225 PDB ID

    Not Available ChEBI ID

    51603

    Product: Camostat (mesylate)

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). EAFUS: Everything Added to Food in the United States.. .

    PMID: 22822423