2-(furan-2-ylformamido)-3-phenylpropanoic acid

• ChemBase ID: 11175
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: c1cc(oc1)C(=O)NC(Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C(NC(=O)c1ccco1)Cc1ccccc1
• InChI: InChI=1S/C14H13NO4/c16-13(12-7-4-8-19-12)15-11(14(17)18)9-10-5-2-1-3-6-10/h1-8,11H,9H2,(H,15,16)(H,17,18)
• InChIKey: FRQFNSRFSXTHII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-ylformamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(furan-2-ylformamido)-3-phenylpropanoic acid
• Synonyms: 2-[(Furan-2-carbonyl)-amino]-3-phenyl-propionic acid

Database IDs

• MDL Number: MFCD00432868
• PubChem SID: 160974482
• PubChem CID: 3131249

CALCULATED PROPERTIES

• Acid pKa: 3.9046142
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20963459
• LogD (pH = 7.4): -1.4003186
• Log P: 1.8108827
• Molar Refractivity: 67.6215 cm^3
• Polarizability: 25.711514 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.777

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%