2-[(5-phenyl-1,2-oxazol-3-yl)formamido]propanoic acid

• ChemBase ID: 241857
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)NC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C13H12N2O4/c1-8(13(17)18)14-12(16)10-7-11(19-15-10)9-5-3-2-4-6-9/h2-8H,1H3,(H,14,16)(H,17,18)
• InChIKey: DECWLNWUJLTMSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-phenyl-1,2-oxazol-3-yl)formamido]propanoic acid
• IUPAC Traditional name: 2-[(5-phenyl-1,2-oxazol-3-yl)formamido]propanoic acid
• Synonyms: 2-[(5-phenyl-1,2-oxazol-3-yl)formamido]propanoic acid

Database IDs

• MDL Number: MFCD12570956
• PubChem SID: 164297767
• PubChem CID: 43355199

CALCULATED PROPERTIES

• Acid pKa: 3.8398433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.25179237
• LogD (pH = 7.4): -1.8317001
• Log P: 1.411932
• Molar Refractivity: 66.6953 cm^3
• Polarizability: 26.1754 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.846

Product Information

• Purity: 95%