5-(furan-2-yl)-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 90896
• Molecular Formular: C8H5NO4
• Molecular Mass: 179.1296
• Monoisotopic Mass: 179.02185765
• SMILES: o1cccc1c1c(nco1)C(=O)O
• Canonical SMILES: OC(=O)c1ncoc1c1ccco1
• InChI: InChI=1S/C8H5NO4/c10-8(11)6-7(13-4-9-6)5-2-1-3-12-5/h1-4H,(H,10,11)
• InChIKey: CCXPRYRXBDOPCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-(furan-2-yl)-1,3-oxazole-4-carboxylic acid
• Synonyms: 5-(Fur-2-yl)-1,3-oxazole-4-carboxylic acid 95%; 5-(furan-2-yl)-1,3-oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD07376160
• PubChem SID: 162077605
• PubChem CID: 26967272

CALCULATED PROPERTIES

• Acid pKa: 3.8625963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0557244
• LogD (pH = 7.4): -2.646471
• Log P: 0.58604354
• Molar Refractivity: 41.0562 cm^3
• Polarizability: 16.564299 Å^3
• Polar Surface Area: 76.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 0.859

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%