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

• ChemBase ID: 246239
• Molecular Formular: C13H11NO5
• Molecular Mass: 261.23014
• Monoisotopic Mass: 261.06372246
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)O
• Canonical SMILES: CC(=O)c1cccc(c1)OCc1onc(c1)C(=O)O
• InChI: InChI=1S/C13H11NO5/c1-8(15)9-3-2-4-10(5-9)18-7-11-6-12(13(16)17)14-19-11/h2-6H,7H2,1H3,(H,16,17)
• InChIKey: IKUJGPJFLBFNCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16385637
• PubChem SID: 164302149
• PubChem CID: 61396883

CALCULATED PROPERTIES

• Acid pKa: 3.9037213
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17643368
• LogD (pH = 7.4): -1.7859898
• Log P: 1.4256749
• Molar Refractivity: 65.7403 cm^3
• Polarizability: 24.605322 Å^3
• Polar Surface Area: 89.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.774

Product Information

• Purity: 95%