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

• ChemBase ID: 115238
• Molecular Formular: C12H7NO4
• Molecular Mass: 229.18828
• Monoisotopic Mass: 229.03750771
• SMILES: c1(cc(c2oc3c(c2)cccc3)on1)C(=O)O
• Canonical SMILES: OC(=O)c1noc(c1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C12H7NO4/c14-12(15)8-6-11(17-13-8)10-5-7-3-1-2-4-9(7)16-10/h1-6H,(H,14,15)
• InChIKey: AXRZCYGMDFWOCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzofuran-2-yl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-(1-benzofuran-2-yl)-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-(1-Benzofuran-2-yl)isoxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD07377138
• PubChem SID: 162100069
• PubChem CID: 30545065

CALCULATED PROPERTIES

• Acid pKa: 3.8981717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4201178
• LogD (pH = 7.4): -1.1869595
• Log P: 2.0275755
• Molar Refractivity: 58.1165 cm^3
• Polarizability: 23.999083 Å^3
• Polar Surface Area: 76.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.977

Product Information

• Purity: 95+%