Showing Compound Card for Aminobenzamide (CDB005678)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-04-27 16:44:45 UTC
Updated at2021-01-04 18:49:08 UTC
CannabisDB IDCDB005678
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameAminobenzamide
Description2-Aminobenzamide, also known as anthranilamide, 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. 2-Aminobenzamide is one of three structural isomers of aminobenzamide wherein the amino group is substituted at the 2-, 3- and 4- positions of the benzene ring. 2-Aminobenzamide is formed via the reaction of ammonia with 2-Aminobenzoic acid. It exists as a light brown or gray-brown powder and is soluble in hot water and ethanol. It is very soluble in ethyl acetate. 2-Aminobenzamide is used as a chemical reagent in certain biochemistry applications as it can used to fluorescently label glycans containing a free reducing terminus and in the analysis of complex carbohydrates. Industrially, it can be used as an acetaldehyde scavenger in PET (plastic) bottles. 2-Aminobenzamide can be used as an intermediate for dyes, pharmaceuticals, agricultural chemicals, perfumes, pigments, flavors and organo luminophores. It can be used in the manufacture of anthranilate esters and ion exchange resins. 2-Aminobenzamide can also be used as a lacquer additive for food containers, as a modifier to improve drying of alkyd resins and as an antioxidant for greases, lube oils and unsaturated rubbers. Aminobenzamides are found in cannabis smoke. 2-Aminobenzamide is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-amino-BenzamideanthranilamideChEMBL, HMDB
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, HMDB
2-Aminobenzene-1-carboximidateGenerator
2-AminobenzamideMeSH
Chemical FormulaC7H8N2O
Average Molecular Weight136.15
Monoisotopic Molecular Weight136.0637
IUPAC Name2-aminobenzamide
Traditional Namebenzamide, 2-amino-
CAS Registry Number88-68-6
SMILES
NC1=CC=CC=C1C(O)=N
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
Description 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
logP-0.3ALOGPS
logP0.64ChemAxon
logS-1.9ALOGPS
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSAminobenzamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ri-6900000000-7fd460f6fbd50a17a79aSpectrum
Predicted GC-MSAminobenzamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSAminobenzamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - QqQ 8V, positivesplash10-00di-0900000000-f318efb60aadad2062d02020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 9V, positivesplash10-00di-1900000000-58a5c074150061993d562020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 10V, positivesplash10-00di-2900000000-f26b10141fe6fcf6d4792020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 11V, positivesplash10-00di-4900000000-708861f3d339fd06ee472020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 12V, positivesplash10-00dl-8900000000-9eab0fafa0578c0e42762020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 13V, positivesplash10-006x-9500000000-9e10cdb12801faf6d4502020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 14V, positivesplash10-0006-9300000000-ed5f59e7f7af342812c42020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 15V, positivesplash10-0006-9200000000-fdaabfff8a33ae1e8ef42020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 16V, positivesplash10-0006-9100000000-7ffbd75b2404aeadfa402020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 17V, positivesplash10-01ox-9100000000-5a48a6d92c9656019a732020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 18V, positivesplash10-01ox-9000000000-0df19171543832ba220e2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 19V, positivesplash10-03dl-9000000000-0d8263e9e91e8dea149b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 20V, positivesplash10-03dl-9000000000-d3d4648b285f5123f1e92020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 2V, positivesplash10-000i-0900000000-4b5ca613a9de8a704c342020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 3V, positivesplash10-000i-0900000000-07b3679f43301bc9d6802020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 4V, positivesplash10-000i-0900000000-969ab3101013136277f42020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 5V, positivesplash10-000i-0900000000-92ff5221f65f94bff4b02020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 6V, positivesplash10-00dr-0900000000-c4a56db5d1a08b6e3cb12020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 7V, positivesplash10-00di-0900000000-ee069ffbb280028df4792020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-0900000000-432d94f266b96ff61f092015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-3900000000-72828912accbdb31c8592015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0umi-9300000000-f8951f5a2c760727b2292015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-2900000000-5000aed13c0cb97f91702015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-9600000000-fbb84ee0917c1819bff42015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-3f325f8b15df0f6406fa2015-04-25View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0033947
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012155
KNApSAcK IDC00055074
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
General ReferencesNot Available