ethyl 5-(4-hydroxyphenyl)-1,3-oxazole-4-carboxylate

• ChemBase ID: 293725
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: O=C(c1c(c2ccc(O)cc2)ocn1)OCC
• Canonical SMILES: CCOC(=O)c1ncoc1c1ccc(cc1)O
• InChI: InChI=1S/C12H11NO4/c1-2-16-12(15)10-11(17-7-13-10)8-3-5-9(14)6-4-8/h3-7,14H,2H2,1H3
• InChIKey: MWGLPVVMBIZBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(4-hydroxyphenyl)-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-(4-hydroxyphenyl)-1,3-oxazole-4-carboxylate
• Synonyms: Ethyl 5-(4-hydroxyphenyl)oxazole-4-carboxylate

Database IDs

• CAS Number: 391248-24-1
• PubChem SID: 180679256
• PubChem CID: 40419095

CALCULATED PROPERTIES

• Acid pKa: 9.022311
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.924804
• LogD (pH = 7.4): 1.9147627
• Log P: 1.7249336
• Molar Refractivity: 60.1639 cm^3
• Polarizability: 24.15129 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%