Record Information
Version1.0
Creation date2011-09-21 00:12:34 UTC
Update date2015-07-21 06:57:10 UTC
Primary IDFDB022348
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-(2-Aminophenyl)-2,4-dioxobutanoic acid
Description4-(2-Aminophenyl)-2,4-dioxobutanoic acid, also known as 2-amino-alpha,gamma-dioxobenzenebutanoic acid, 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. 4-(2-Aminophenyl)-2,4-dioxobutanoic acid is a strong basic compound (based on its pKa). 4-(2-Aminophenyl)-2,4-dioxobutanoic acid exists in all living species, ranging from bacteria to humans.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.56 g/LALOGPS
logP0.91ALOGPS
logP1ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)1.96ChemAxon
pKa (Strongest Basic)3.34ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area97.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.85 m³·mol⁻¹ChemAxon
Polarizability19.32 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H9NO4
IUPAC name4-(2-aminophenyl)-2,4-dioxobutanoic acid
InChI IdentifierInChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)
InChI KeyCAOVWYZQMPNAFJ-UHFFFAOYSA-N
Isomeric SMILESNC1=C(C=CC=C1)C(=O)CC(=O)C(O)=O
Average Molecular Weight207.1828
Monoisotopic Molecular Weight207.053157781
Classification
Description 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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Butyrophenone
  • Benzoyl
  • Gamma-keto acid
  • Aryl alkyl ketone
  • Aniline or substituted anilines
  • 1,3-diketone
  • Monocyclic benzene moiety
  • Alpha-keto acid
  • Keto acid
  • 1,3-dicarbonyl compound
  • Benzenoid
  • Alpha-hydroxy ketone
  • Vinylogous amide
  • Amino acid
  • Amino acid or derivatives
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Primary amine
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-(2-Aminophenyl)-2,4-dioxobutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-02ml-9600000000-9ee4bc222cfbefcf7167Spectrum
Predicted GC-MS4-(2-Aminophenyl)-2,4-dioxobutanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-6940000000-0a58537f3d042b452b9aSpectrum
Predicted GC-MS4-(2-Aminophenyl)-2,4-dioxobutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-(2-Aminophenyl)-2,4-dioxobutanoic acid, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-(2-Aminophenyl)-2,4-dioxobutanoic acid, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-(2-Aminophenyl)-2,4-dioxobutanoic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-(2-Aminophenyl)-2,4-dioxobutanoic acid, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-(2-Aminophenyl)-2,4-dioxobutanoic acid, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0950000000-f6e0367966abff1dc8732015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-a2c601ca3bb3e2f03be22015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9500000000-7dd33609488e645968362015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1490000000-82e91d56bdce0e09cb732015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-4930000000-4e754ee43c0a1b2177382015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-ff4da0a8b66f352cf30d2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-3920000000-ed3ee349719d218822192021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9200000000-5a28b87fef7bde9d37c82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-5761d11f372a2a30748f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08mi-2930000000-680696b189e40364b3e12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2900000000-e522d34ea0481d109d3e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-ee62e52b5df8d4bab6ff2021-09-24View Spectrum
NMRNot Available
ChemSpider ID459
ChEMBL IDNot Available
KEGG Compound IDC01252
Pubchem Compound ID472
Pubchem Substance IDNot Available
ChEBI ID17442
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00978
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID37199
KNApSAcK IDNot Available
HET IDNot Available
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
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
Pathways
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference