Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB100092
Identification
Name: 2-aminobenzoylacetate
Description:Intermediate product in the production of the alkylquinolone products, HHQ, PQS, and DHQ.
Structure
Thumb
Synonyms:Not Available
Chemical Formula:

C9H8NO3

Average Molecular Weight: Not Available
Monoisotopic Molecular Weight: Not Available
InChI Key: POAXUNDIOGWQOC-UHFFFAOYSA-M
InChI:InChI=1S/C9H9NO3/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4H,5,10H2,(H,12,13)/p-1
CAS number: Not Available
IUPAC Name:3-(2-aminophenyl)-3-oxopropanoate
Traditional IUPAC Name: Not Available
SMILES:C1=CC=C(C(=C1)C(=O)CC(=O)[O-])N
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
Kingdom Organic compounds
Super ClassOrganic oxygen compounds
Class Organooxygen compounds
Sub ClassCarbonyl compounds
Direct Parent Alkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • 3-phenylpropanoic-acid
  • Benzoyl
  • Aniline or substituted anilines
  • Aryl alkyl ketone
  • Beta-keto acid
  • Monocyclic benzene moiety
  • Benzenoid
  • Keto acid
  • 1,3-dicarbonyl compound
  • Vinylogous amide
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organonitrogen compound
  • Primary amine
  • Organic anion
  • Aromatic homomonocyclic compound
Molecular Framework Aromatic homomonocyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight 178.167 g/molPubChem
XLogP3 2PubChem
Hydrogen Bond Donor Count 1PubChem
Hydrogen Bond Acceptor Count 4PubChem
Rotatable Bond Count 2PubChem
Exact Mass 178.05 g/molPubChem
Monoisotopic Mass 178.05 g/molPubChem
Topological Polar Surface Area 83.2 A^2PubChem
Heavy Atom Count 13PubChem
Formal Charge -1PubChem
Complexity 209PubChem
Isotope Atom Count 0PubChem
Defined Atom Stereocenter Count 0PubChem
Undefined Atom Stereocenter Count 0PubChem
Defined Bond Stereocenter Count 0PubChem
Undefined Bond Stereocenter Count 0PubChem
Covalently-Bonded Unit Count 1PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    Resource Link
    PubChem 118797970