CAS 15580-32-2 2-(Phenylcarbamoyl)acetic acid (HCID 256593)

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Basic information

CAS: 15580-32-2
Standard SMILES: O=C(O)CC(=O)Nc1ccccc1
InChIKey: NOJXRHBIVBIMQY-UHFFFAOYSA-N
Molecular formula: C9H9NO3
Average molar mass: 179.17 g/mol
Monoisotopic mass: 179.05824315

Names & identifiers

Preferred name: 2-(Phenylcarbamoyl)acetic acid
IUPAC: 3-anilino-3-oxopropanoic acid
English name: 3-Anilino-3-oxopropanoic acid
Molecular formula: C9H9NO3
Molecular weight: 179.17

Names & synonyms

15580-32-22-(phenylcarbamoyl)acetic acidNSC-83576AZ9MWA2R47RefChem:10619803-Oxo-3-(phenylamino)propanoic acid3-anilino-3-oxopropanoic acidMalonanilic acidPropanoic acid, 3-oxo-3-(phenylamino)-MFCD00201977N-phenyl-malonamic acidPropanoic acid,3-oxo-3-(phenylamino)-

Show more names

RARECHEM AL BO 11223-oxy-3-(benzeneamino)propanoic acid3-Oxo-3 - (phenylamino) propionic acid3-anilino-3-oxopropanoic acid(SALTDATA: FREE)

AKOS 215-56N-Phenylmalonamic acidBionet2_000070Malonic acid monophenylamideOprea1_838003MLS000594350SCHEMBL175602SCHEMBL2229589

Database identifiers

CAS: 15580-32-2
PubChem CID: 256593
DTXSID: DTXSID20292541
ChEMBL: CHEMBL1213476
UNII: AZ9MWA2R47
Nikkaji: J2.413.975A

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 66.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 197

Physicochemical properties

Melting point: 123 °C · 123 °C(Solv: water (7732-18-5))
Boiling point: 456.5 · 456.5±28.0 °C(Predicted)
Density: 1.34 · 1.340±0.06 g/cm3(Predicted)
storage temp.: Store at Room Tem.
pka: -0.33 · -0.33±0.32(Predicted)
Symbol(GHS): 5 · GHS05
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338