2-{4-[(dimethyl-1,2-oxazol-4-yl)methoxy]phenyl}acetic acid

• ChemBase ID: 234269
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: c1(c(onc1C)C)COc1ccc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)OCc1c(C)noc1C
• InChI: InChI=1S/C14H15NO4/c1-9-13(10(2)19-15-9)8-18-12-5-3-11(4-6-12)7-14(16)17/h3-6H,7-8H2,1-2H3,(H,16,17)
• InChIKey: QTWBJTKURXHFOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(dimethyl-1,2-oxazol-4-yl)methoxy]phenyl}acetic acid
• IUPAC Traditional name: {4-[(dimethyl-1,2-oxazol-4-yl)methoxy]phenyl}acetic acid
• Synonyms: {4-[(3,5-dimethylisoxazol-4-yl)methoxy]phenyl}acetic acid

Database IDs

• MDL Number: MFCD05267698
• PubChem SID: 164290179
• PubChem CID: 2097984

CALCULATED PROPERTIES

• Acid pKa: 3.3641572
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2604049
• LogD (pH = 7.4): -1.5413308
• Log P: 1.7499211
• Molar Refractivity: 69.6246 cm^3
• Polarizability: 26.180779 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.518

Product Information

• Purity: 95%