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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:43:16 UTC
Update Date2018-03-12 21:55:55 UTC
HMDB IDHMDB0033947
Secondary Accession Numbers
  • HMDB33947
Metabolite Identification
Common Name2-Aminobenzamide
Description2-aminobenzamide, also known as 2-amino-benzamideanthranilamide or 2-carbamoylaniline, is a member of the class of compounds known as anthranilamides. Anthranilamides are aromatic compound containing a benzene carboxamide moiety that carries an amine group at the 2-position of the benzene ring. 2-aminobenzamide is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Within the cell, 2-aminobenzamide is primarily located in the cytoplasm. It can also be found in the extracellular space. Acetaldehyde scavenger for polyethylene beverage bottles..
Structure
Thumb
Synonyms
ValueSource
2-amino-BenzamideanthranilamideChEMBL
2-amino-BenzamideHMDB
2-CarbamoylanilineHMDB
2-Carbamoylaniline, anthranilimidic acidHMDB
AminobenzamideHMDB
AnthranilamideHMDB
Anthranilic acid amideHMDB
Anthranilimidic acidHMDB
Benzoic acid, 2-amino-, amideHMDB
O-amino-BenzamideHMDB
O-AminobenzamideHMDB
ortho-AminobenzamideMeSH
Chemical FormulaC7H8N2O
Average Molecular Weight136.1512
Monoisotopic Molecular Weight136.063662888
IUPAC Name2-aminobenzamide
Traditional Namebenzamide, 2-amino-
CAS Registry Number88-68-6
SMILES
NC(=O)C1=CC=CC=C1N
InChI Identifier
InChI=1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)
InChI KeyPXBFMLJZNCDSMP-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as anthranilamides. These are aromatic compound containing a benzene carboxamide moiety that carries an amine group at the 2-position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAnthranilamides
Alternative Parents
Substituents
  • Anthranilamide
  • Aminobenzamide
  • Aminobenzoic acid or derivatives
  • 2-aminobenzamide
  • Benzoyl
  • Aniline or substituted anilines
  • Vinylogous amide
  • Amino acid or derivatives
  • Carboxamide group
  • Primary carboxylic acid amide
  • Carboxylic acid derivative
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point109 - 111.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.35Not Available
Predicted Properties
PropertyValueSource
Water Solubility7.6 g/LALOGPS
logP-0.3ALOGPS
logP0.64ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)14.96ChemAxon
pKa (Strongest Basic)2.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.11 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.84 m³·mol⁻¹ChemAxon
Polarizability13.7 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ri-6900000000-7fd460f6fbd50a17a79aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-0900000000-432d94f266b96ff61f09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-3900000000-72828912accbdb31c859View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0umi-9300000000-f8951f5a2c760727b229View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-2900000000-5000aed13c0cb97f9170View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-9600000000-fbb84ee0917c1819bff4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-3f325f8b15df0f6406faView in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationNot Available
PathwaysNot Available
NameSMPDB/PathwhizKEGG
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012155
KNApSAcK IDNot Available
Chemspider ID10298355
KEGG Compound IDC17512
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6942
PDB ID2AE
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .