2-[5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]acetic acid

• ChemBase ID: 115274
• Molecular Formular: C13H9NO4
• Molecular Mass: 243.21486
• Monoisotopic Mass: 243.05315777
• SMILES: c1(c2cc(no2)CC(=O)O)oc2c(c1)cccc2
• Canonical SMILES: OC(=O)Cc1noc(c1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C13H9NO4/c15-13(16)7-9-6-12(18-14-9)11-5-8-3-1-2-4-10(8)17-11/h1-6H,7H2,(H,15,16)
• InChIKey: QIKSGCCTSBCGBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]acetic acid
• IUPAC Traditional name: [5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]acetic acid
• Synonyms: [5-(1-benzofuran-2-yl)isoxazol-3-yl]acetic acid

Database IDs

• MDL Number: MFCD11986436
• PubChem SID: 162100054
• PubChem CID: 33676766

CALCULATED PROPERTIES

• Acid pKa: 4.246952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73338294
• LogD (pH = 7.4): -0.9932285
• Log P: 2.0077407
• Molar Refractivity: 62.1679 cm^3
• Polarizability: 25.848492 Å^3
• Polar Surface Area: 76.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.065

Product Information

• Purity: 95+%