N-BENZOYLANTHRANILIC ACID (CHEM004820)

Record Information
Version1.0
Creation Date2016-05-19 01:55:16 UTC
Update Date2026-08-19 04:32:33 UTC
Accession NumberCHEM004820
Identification
Common NameN-BENZOYLANTHRANILIC ACID
ClassSmall Molecule
Description
An amidobenzoic acid comprising benzoic acid having a benzamido group at the 2-position.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDF3D SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2'-CarboxybenzanilideChEBI
2-(Benzoylamino)benzoic acidChEBI
Dianthramid bChEBI
O-Benzamidobenzoic acidChEBI
2-Benzoylaminobenzoic acidKegg
2-(Benzoylamino)benzoateGenerator
O-BenzamidobenzoateGenerator
2-BenzoylaminobenzoateGenerator
N-BenzoylanthranilateGenerator
2-(Benzoylamino)-benzoic acidHMDB
2-Benzamido-benzoic acidHMDB
2-Benzamidobenzoic acidHMDB
2-Benzoylamino-benzoic acidHMDB
2-[(Phenylcarbonyl)amino]benzoic acidHMDB
Chemical FormulaC14H11NO3
Average Molecular Mass241.242 g/mol
Monoisotopic Mass241.074 g/mol
CAS Registry Number579-93-1
IUPAC Name2-benzamidobenzoic acid
Traditional NameN-benzoylanthranilic acid
SMILESOC(=O)C1=CC=CC=C1NC(=O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)
InChI KeyWXVLIIDDWFGYCV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids
Alternative Parents
Substituents
  • Benzoic acid
  • Benzoyl
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.086 g/LALOGPS
logP2.64ALOGPS
logP3.37ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.55ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity68.85 m³·mol⁻¹ChemAxon
Polarizability24.62 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
DrugBank IDNot Available
HMDB IDHMDB0032175
FooDB IDFDB009016
Phenol Explorer IDNot Available
KNApSAcK IDC00007559
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID61757
ChEBI ID50037
PubChem Compound ID68482
Kegg Compound IDC03141
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. EAFUS: Everything Added to Food in the United States.