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Record Information
Version	2.0
Creation Date	2015-09-08 17:48:46 -0600
Update Date	2015-09-08 17:48:46 -0600
Secondary Accession Numbers	ECMDB24055
Identification
Name:	4-(2-Aminophenyl)-2,4-dioxobutanoic acid
Description
Structure	MOLSDF3D-SDFPDBSMILESInChI View 3D Structure × Structure for #<Compound:0x6bdaf334> Close
Synonyms:	4-(2-Aminophenyl)-2,4-dioxobutanoate
Chemical Formula:	C10H9NO4
Weight:	Average: 207.1828 Monoisotopic: 207.053157781
InChI Key:	CAOVWYZQMPNAFJ-UHFFFAOYSA-N
InChI:	InChI=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)
CAS number:	Not Available
IUPAC Name:	4-(2-aminophenyl)-2,4-dioxobutanoic acid
Traditional IUPAC Name:	4-(2-aminophenyl)-2,4-dioxobutanoic acid
SMILES:	NC1=C(C=CC=C1)C(=O)CC(=O)C(O)=O
Chemical Taxonomy
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.
Kingdom	Organic compounds
Super Class	Organic oxygen compounds
Class	Organooxygen compounds
Sub Class	Carbonyl compounds
Direct Parent	Alkyl-phenylketones
Alternative Parents	Butyrophenones Aniline and substituted anilines Aryl alkyl ketones Gamma-keto acids and derivatives Benzoyl derivatives Beta-diketones Alpha-keto acids and derivatives Vinylogous amides Alpha-hydroxy ketones Amino acids Monocarboxylic acids and derivatives Carboxylic acids Primary amines Organic oxides Hydrocarbon derivatives Organopnictogen compounds
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 Framework	Aromatic homomonocyclic compounds
External Descriptors	substituted aniline (CHEBI:17442 ) 2-oxo monocarboxylic acid (CHEBI:17442 ) aromatic ketone (CHEBI:17442 ) 4-oxo monocarboxylic acid (CHEBI:17442 ) dioxo monocarboxylic acid (CHEBI:17442 ) beta-diketone (CHEBI:17442 )
Physical Properties
State:	Not Available
Charge:	-1
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.56 g/L ALOGPS logP 0.91 ALOGPS logP 1 ChemAxon logS -2.6 ALOGPS pKa (Strongest Acidic) 1.96 ChemAxon pKa (Strongest Basic) 3.34 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 97.46 Ų ChemAxon Rotatable Bond Count 4 ChemAxon Refractivity 52.85 m³·mol⁻¹ ChemAxon Polarizability 19.32 ų ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-02ml-9600000000-9ee4bc222cfbefcf7167 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive splash10-00di-6940000000-0a58537f3d042b452b9a View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0ab9-0950000000-f6e0367966abff1dc873 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-00di-0900000000-a2c601ca3bb3e2f03be2 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-00di-9500000000-7dd33609488e64596836 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0a4i-1490000000-82e91d56bdce0e09cb73 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-08fr-4930000000-4e754ee43c0a1b217738 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0006-9400000000-ff4da0a8b66f352cf30d View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0002-3920000000-ed3ee349719d21882219 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0006-9200000000-5a28b87fef7bde9d37c8 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0006-9000000000-5761d11f372a2a30748f View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-08mi-2930000000-680696b189e40364b3e1 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-00di-2900000000-e522d34ea0481d109d3e View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0006-9000000000-ee62e52b5df8d4bab6ff View in MoNA
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 17442 HMDB ID HMDB0000978 Pubchem Compound ID 472 Kegg ID C01252 ChemSpider ID 459 Wikipedia ID Not Available BioCyc ID Not Available