ethyl 2-(4-hydroxyphenyl)-1,3-oxazole-4-carboxylate

• ChemBase ID: 798761
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: o1c(nc(c1)C(=O)OCC)c1ccc(cc1)O
• Canonical SMILES: CCOC(=O)c1coc(n1)c1ccc(cc1)O
• InChI: InChI=1S/C12H11NO4/c1-2-16-12(15)10-7-17-11(13-10)8-3-5-9(14)6-4-8/h3-7,14H,2H2,1H3
• InChIKey: XILWQVZWGWQRNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-hydroxyphenyl)-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(4-hydroxyphenyl)-1,3-oxazole-4-carboxylate
• Synonyms: ethyl 2-(4'-hydroxyphenyl)-1,3-oxazole-4-carboxylate

Database IDs

• CAS Number: 200400-76-6

CALCULATED PROPERTIES

• Acid pKa: 9.0400715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.382353
• LogD (pH = 7.4): 2.3727093
• Log P: 2.1824775
• Molar Refractivity: 70.2518 cm^3
• Polarizability: 23.48853 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%