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

• ChemBase ID: 117912
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(cc(no1)CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C11H9NO3/c13-11(14)7-9-6-10(15-12-9)8-4-2-1-3-5-8/h1-6H,7H2,(H,13,14)
• InChIKey: FMDCMDNXXSWGCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-phenyl-1,2-oxazol-3-yl)acetic acid
• IUPAC Traditional name: (5-phenyl-1,2-oxazol-3-yl)acetic acid
• Synonyms: (5-phenylisoxazol-3-yl)acetic acid; 2-(5-phenyl-1,2-oxazol-3-yl)acetic acid

Database IDs

• MDL Number: MFCD10036141
• PubChem SID: 162089476
• PubChem CID: 23423467

CALCULATED PROPERTIES

• Acid pKa: 4.44958
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84257376
• LogD (pH = 7.4): -0.9206934
• Log P: 1.9286163
• Molar Refractivity: 53.4493 cm^3
• Polarizability: 21.454891 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Partition Coefficient: 2.1
• Hydrophobicity(logP): 1.491

Product Information

• Purity: 95%; 95+%