3-(benzyloxy)-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 292647
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: OC(=O)c1cc(OCc2ccccc2)no1
• Canonical SMILES: OC(=O)c1onc(c1)OCc1ccccc1
• InChI: InChI=1S/C11H9NO4/c13-11(14)9-6-10(12-16-9)15-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,13,14)
• InChIKey: GNUCOZFGZRKXGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-(benzyloxy)-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-(Benzyloxy)isoxazole-5-carboxylic acid

Database IDs

• CAS Number: 2552-54-7
• PubChem SID: 180678178
• PubChem CID: 13626967

CALCULATED PROPERTIES

• Acid pKa: 2.8956406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48004627
• LogD (pH = 7.4): -1.4091108
• Log P: 2.0766346
• Molar Refractivity: 56.023 cm^3
• Polarizability: 20.83667 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%