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Showing Compound 2-Aminobenzamide (FDB012155)

Record Information
Version1.0
Creation date2010-04-08 22:10:01 UTC
Update date2015-07-20 22:47:34 UTC
Primary IDFDB012155
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Aminobenzamide
Description2-Aminobenzamide 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. Based on a literature review very few articles have been published on 2-Aminobenzamide.
CAS Number88-68-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.74 g/LALOGPS
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
Chemical FormulaC7H8N2O
IUPAC name2-aminobenzamide
InChI IdentifierInChI=1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)
InChI KeyPXBFMLJZNCDSMP-UHFFFAOYSA-N
Isomeric SMILESNC(=O)C1=CC=CC=C1N
Average Molecular Weight136.1512
Monoisotopic Molecular Weight136.063662888
Classification
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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Aminobenzamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ri-6900000000-7fd460f6fbd50a17a79aSpectrum
Predicted GC-MS2-Aminobenzamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Aminobenzamide, 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
ChemSpider ID10298355
ChEMBL IDCHEMBL43175
KEGG Compound IDC17512
Pubchem Compound ID6942
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33947
CRC / DFC (Dictionary of Food Compounds) IDBLS86-X:HDT84-K
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET ID2AE
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference