2-(2-phenyl-1,3-oxazol-4-yl)acetic acid

• ChemBase ID: 31646
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: n1c(occ1CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C11H9NO3/c13-10(14)6-9-7-15-11(12-9)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)
• InChIKey: GHGUBEHGXLMGTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-1,3-oxazol-4-yl)acetic acid
• IUPAC Traditional name: (2-phenyl-1,3-oxazol-4-yl)acetic acid
• Synonyms: (2-Phenyl-oxazol-4-yl)-acetic acid; (2-phenyl-1,3-oxazol-4-yl)acetic acid; 2-(2-phenyloxazol-4-yl)acetic acid

Database IDs

• CAS Number: 22086-89-1
• MDL Number: MFCD07838437
• PubChem SID: 160994953
• PubChem CID: 7131950

CALCULATED PROPERTIES

• Acid pKa: 4.3980446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83007944
• LogD (pH = 7.4): -0.92603314
• Log P: 1.9635061
• Molar Refractivity: 62.8046 cm^3
• Polarizability: 20.78661 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 1.191

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%