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Methyl n-acetylanthranilate

Common Name

Methyl n-acetylanthranilate Description

Methyl n-acetylanthranilate is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).Methyl n-acetylanthranilate 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 HMDB32388 (Methyl n-acetylanthranilate)

Synonyms

Value Source 2-(acetylamino)-Benzoic acidHMDB 2-Acetylaminobenzoic acid, methyl esterHMDB Anthranilic acid, N-acetyl-, methyl esterHMDB Anthranilic acid, N-acetyl-, methyl ester (8ci)HMDB Benzoic acid, 2-(acetylamino)-, methyl esterHMDB Methyl 2-(acetylamino)benzoateHMDB Methyl N-acetoanthranilateHMDB N-Acetyl methyl anthranilateHMDB N-AcetylanthranilateHMDB N-Acetylanthranilic acidHMDB

Chemical Formlia

C10H11NO3 Average Molecliar Weight

193.1992 Monoisotopic Molecliar Weight

193.073893223 IUPAC Name

methyl 2-acetamidobenzoate Traditional Name

methyl 2-acetamidobenzoate CAS Registry Number

2719-08-6 SMILES

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

InChI Identifier

InChI=1S/C10H11NO3/c1-7(12)11-9-6-4-3-5-8(9)10(13)14-2/h3-6H,1-2H3,(H,11,12)

InChI Key

UYQKZKVNYKOXHG-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

  • N-arylamides
  • Aminobenzoic acids and derivatives
  • Acetanilides
  • Benzylethers
  • Benzoyl derivatives
  • Vinylogous amides
  • Methyl esters
  • Acetamides
  • Secondary carboxylic acid amides
  • Monocarboxylic acids and derivatives
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • N-arylamide
  • Benzoate ester
  • Acetanilide
  • Aminobenzoic acid or derivatives
  • Benzylether
  • Benzoyl
  • Acetamide
  • Vinylogous amide
  • Methyl ester
  • Secondary carboxylic acid amide
  • Carboxylic acid ester
  • Carboxamide group
  • 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 LogP1.65Not Available

    Predicted Properties

    Property Value Source Water Solubility0.99 mg/mLALOGPS logP1.46ALOGPS logP1.86ChemAxon logS-2.3ALOGPS pKa (Strongest Acidic)12.55ChemAxon pKa (Strongest Basic)-4.5ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count2ChemAxon Hydrogen Donor Count1ChemAxon Polar Surface Area55.4 Å2ChemAxon Rotatable Bond Count3ChemAxon Refractivity52.95 m3·mol-1ChemAxon Polarizability19.74 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

    FDB009808 KNApSAcK ID

    Not Available Chemspider ID

    16658 KEGG Compound ID

    C06332 BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB32388 Metagene Link

    HMDB32388 METLIN ID

    Not Available PubChem Compound

    17623 PDB ID

    Not Available ChEBI ID

    16803

    Product: Desvenlafaxine

    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: 21920898