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

• ChemBase ID: 266797
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCC(=O)O
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCC(=O)O
• InChI: InChI=1S/C12H10N2O4/c15-11(16)7-13-12(17)9-6-10(18-14-9)8-4-2-1-3-5-8/h1-6H,7H2,(H,13,17)(H,15,16)
• InChIKey: KYLZZJIUYCARJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11549522
• PubChem SID: 164322707
• PubChem CID: 43354339

CALCULATED PROPERTIES

• Acid pKa: 3.7732146
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8849025
• LogD (pH = 7.4): -2.4313128
• Log P: 0.8431677
• Molar Refractivity: 62.2014 cm^3
• Polarizability: 24.343204 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 1.537

Product Information

• Purity: 95%