methyl 5-(4-hydroxyphenyl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 37902
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: c1(noc(c1)c1ccc(cc1)O)C(=O)OC
• Canonical SMILES: COC(=O)c1noc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C11H9NO4/c1-15-11(14)9-6-10(16-12-9)7-2-4-8(13)5-3-7/h2-6,13H,1H3
• InChIKey: AZJBPTJJWQRQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(4-hydroxyphenyl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: methyl 5-(4-hydroxyphenyl)-1,2-oxazole-3-carboxylate
• Synonyms: Methyl 5-(4-hydroxyphenyl)isoxazole-3-carboxylate

Database IDs

• MDL Number: MFCD08106871
• PubChem SID: 161001209
• PubChem CID: 17096182

CALCULATED PROPERTIES

• Acid pKa: 9.172971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.790688
• LogD (pH = 7.4): 1.7835641
• Log P: 1.7907797
• Molar Refractivity: 56.1479 cm^3
• Polarizability: 22.316656 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false