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

• ChemBase ID: 814463
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: o1c(nc(c1)C(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1occ(n1)C(=O)O
• InChI: InChI=1S/C11H9NO4/c1-15-8-4-2-7(3-5-8)10-12-9(6-16-10)11(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: PTRJKSHNPPIQBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1065102-54-6

CALCULATED PROPERTIES

• Acid pKa: 3.9275014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24646878
• LogD (pH = 7.4): -1.3734975
• Log P: 1.8256694
• Molar Refractivity: 65.2164 cm^3
• Polarizability: 21.481802 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%