5-(4-methoxyphenyl)-1,3-oxazole-2-carboxylic acid

• ChemBase ID: 121192
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: c1(ncc(o1)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1cnc(o1)C(=O)O
• InChI: InChI=1S/C11H9NO4/c1-15-8-4-2-7(3-5-8)9-6-12-10(16-9)11(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: ZXYKFIVEXNHKPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-1,3-oxazole-2-carboxylic acid
• IUPAC Traditional name: 5-(4-methoxyphenyl)-1,3-oxazole-2-carboxylic acid
• Synonyms: 5-(4-methoxyphenyl)oxazole-2-carboxylic acid

Database IDs

• PubChem SID: 162215545
• PubChem CID: 69911249

CALCULATED PROPERTIES

• Acid pKa: 2.733409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3383951
• LogD (pH = 7.4): -2.1390908
• Log P: 1.3598202
• Molar Refractivity: 54.9777 cm^3
• Polarizability: 22.138353 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true