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

• ChemBase ID: 242202
• Molecular Formular: C8H5NO4
• Molecular Mass: 179.1296
• Monoisotopic Mass: 179.02185765
• SMILES: c1(c(c2occc2)onc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnoc1c1ccco1
• InChI: InChI=1S/C8H5NO4/c10-8(11)5-4-9-13-7(5)6-2-1-3-12-6/h1-4H,(H,10,11)
• InChIKey: XDXLFIDTDFTJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-(furan-2-yl)-1,2-oxazole-4-carboxylic acid
• Synonyms: 5-(furan-2-yl)-1,2-oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD22565996
• PubChem SID: 164298112
• PubChem CID: 71695421

CALCULATED PROPERTIES

• Acid pKa: 4.0846186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.805587
• LogD (pH = 7.4): -2.4856997
• Log P: 0.62284726
• Molar Refractivity: 42.1608 cm^3
• Polarizability: 16.565802 Å^3
• Polar Surface Area: 76.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 1.031

Product Information

• Purity: 95%