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

• ChemBase ID: 277365
• Molecular Formular: C5H5NO3
• Molecular Mass: 127.0981
• Monoisotopic Mass: 127.02694303
• SMILES: n1c(CC(=O)O)cco1
• Canonical SMILES: OC(=O)Cc1ccon1
• InChI: InChI=1S/C5H5NO3/c7-5(8)3-4-1-2-9-6-4/h1-2H,3H2,(H,7,8)
• InChIKey: QSMYAUJWSXKKDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-oxazol-3-yl)acetic acid
• IUPAC Traditional name: 1,2-oxazol-3-ylacetic acid
• Synonyms: 2-(1,2-oxazol-3-yl)acetic acid

Database IDs

• MDL Number: MFCD10700200
• PubChem SID: 164333275
• PubChem CID: 13042083

CALCULATED PROPERTIES

• Acid pKa: 3.3263128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7965497
• LogD (pH = 7.4): -3.059023
• Log P: 0.36138982
• Molar Refractivity: 28.4356 cm^3
• Polarizability: 10.6785965 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): -0.607

Product Information

• Purity: 95%