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

• ChemBase ID: 58175
• Molecular Formular: C8H5NO4
• Molecular Mass: 179.1296
• Monoisotopic Mass: 179.02185765
• SMILES: o1nc(cc1c1ccco1)C(=O)O
• Canonical SMILES: OC(=O)c1noc(c1)c1ccco1
• InChI: InChI=1S/C8H5NO4/c10-8(11)5-4-7(13-9-5)6-2-1-3-12-6/h1-4H,(H,10,11)
• InChIKey: MLWFYCMVBAIITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-(2-Furyl)isoxazole-3-carboxylic acid; 5-(furan-2-yl)isoxazole-3-carboxylic acid

Database IDs

• CAS Number: 98434-06-1
• MDL Number: MFCD04113954
• PubChem SID: 162062938
• PubChem CID: 1090982

CALCULATED PROPERTIES

• Acid pKa: 3.8982742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5986614
• LogD (pH = 7.4): -2.2057846
• Log P: 1.0086976
• Molar Refractivity: 41.7888 cm^3
• Polarizability: 16.566717 Å^3
• Polar Surface Area: 76.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Partition Coefficient: 0.377
• Hydrophobicity(logP): 1.831

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%