2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetic acid

• ChemBase ID: 79490
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: n1c(c2ccccc2)oc(c1CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C12H11NO3/c1-8-10(7-11(14)15)13-12(16-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)
• InChIKey: XEWJNPORMBGGKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetic acid
• IUPAC Traditional name: (5-methyl-2-phenyl-1,3-oxazol-4-yl)acetic acid
• Synonyms: (5-Methyl-2-phenyl-1,3-oxazol-4-yl)acetic acid; 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetic acid

Database IDs

• CAS Number: 107367-98-6
• MDL Number: MFCD00100005
• PubChem SID: 162044253
• PubChem CID: 2775139

CALCULATED PROPERTIES

• Acid pKa: 4.5326767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.15233
• LogD (pH = 7.4): -0.6194165
• Log P: 2.1630673
• Molar Refractivity: 67.9543 cm^3
• Polarizability: 22.54677 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-123°C; 56 - 58°C
• Hydrophobicity(logP): 1.41

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%