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Methyl n-formylanthranilate

Common Name

Methyl n-formylanthranilate Description

Methyl n-formylanthranilate is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).Methyl n-formylanthranilate belongs to the family of Aminobenzoic Acid Derivatives. These are organic compounds containing a benzoic acid moiety with an amine group attached to the benzene ring. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB32398 (Methyl n-formylanthranilate)

Synonyms

Value Source Benzoic acid, 2-(formylamino)-, methyl esterHMDB Methyl 2-(formylamino)benzoateHMDB Methyl 2-formylaminobenzoateHMDB

Chemical Formlia

C9H9NO3 Average Molecliar Weight

179.1727 Monoisotopic Molecliar Weight

179.058243159 IUPAC Name

methyl 2-formamidobenzoate Traditional Name

methyl 2-formamidobenzoate CAS Registry Number

41270-80-8 SMILES

COC(=O)C1=CC=CC=C1NC=O

InChI Identifier

InChI=1S/C9H9NO3/c1-13-9(12)7-4-2-3-5-8(7)10-6-11/h2-6H,1H3,(H,10,11)

InChI Key

HRNPZFOYXWWMFL-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Kingdom

Organic compounds Super Class

Benzenoids Class

Benzene and substituted derivatives Sub Class

Benzoic acids and derivatives Direct Parent

Benzoic acid esters Alternative Parents

  • Aminobenzoic acids and derivatives
  • Benzylethers
  • Benzoyl derivatives
  • Vinylogous amides
  • Methyl esters
  • Secondary carboxylic acid amides
  • Monocarboxylic acids and derivatives
  • Organonitrogen compounds
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Benzoate ester
  • Aminobenzoic acid or derivatives
  • Benzylether
  • Benzoyl
  • Vinylogous amide
  • Methyl ester
  • Secondary carboxylic acid amide
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound

    • Molecliar Framework

    Aromatic homomonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • Cytoplasm
  • Extracellliar

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility1.4 mg/mLALOGPS logP1.09ALOGPS logP1.82ChemAxon logS-2.1ALOGPS pKa (Strongest Acidic)13.11ChemAxon pKa (Strongest Basic)-4.5ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count2ChemAxon Hydrogen Donor Count1ChemAxon Polar Surface Area55.4 Å2ChemAxon Rotatable Bond Count3ChemAxon Refractivity48.46 m3·mol-1ChemAxon Polarizability17.7 Å3ChemAxon Number of Rings1ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot 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

    FDB009830 KNApSAcK ID

    Not Available Chemspider ID

    142638 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB32398 Metagene Link

    HMDB32398 METLIN ID

    Not Available PubChem Compound

    162458 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Cabergoline

    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: 11562761