3-(phenylcarbamoyl)propanoic acid

• ChemBase ID: 57307
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(Nc1ccccc1)CCC(=O)O
• Canonical SMILES: O=C(Nc1ccccc1)CCC(=O)O
• InChI: InChI=1S/C10H11NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
• InChIKey: KTFGFGGLCMGYTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylcarbamoyl)propanoic acid
• IUPAC Traditional name: 3-(phenylcarbamoyl)propanoic acid
• Synonyms: N-Phenyl-succinamic Acid; Butanedioic Acid Anilide; 4-Oxo-4-(phenylamino)-butanoic Acid; 4-Anilino-4-oxobutanoic acid

Database IDs

• CAS Number: 102-14-7
• MDL Number: MFCD00029825
• PubChem SID: 162062070
• PubChem CID: 7598

CALCULATED PROPERTIES

• Acid pKa: 4.269064
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.21773499
• LogD (pH = 7.4): -1.9494791
• Log P: 1.0358189
• Molar Refractivity: 51.8143 cm^3
• Polarizability: 19.432474 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 144-146°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

Toronto Research Chemicals - A663950

The metabolite (MII) of Suberoylanilide Hydroxamic Acid (S688700).

REFERENCES

• Sun, W.S., et al.: J. Med. Chem., 46, 5619 (2003)