2-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]acetic acid

• ChemBase ID: 115271
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1(cc(no1)CC(=O)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1onc(c1)CC(=O)O
• InChI: InChI=1S/C12H11NO4/c1-16-10-4-2-3-8(5-10)11-6-9(13-17-11)7-12(14)15/h2-6H,7H2,1H3,(H,14,15)
• InChIKey: ZWHRIAJIMNCEDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]acetic acid
• IUPAC Traditional name: [5-(3-methoxyphenyl)-1,2-oxazol-3-yl]acetic acid
• Synonyms: [5-(3-methoxyphenyl)isoxazol-3-yl]acetic acid

Database IDs

• MDL Number: MFCD10036162
• PubChem SID: 162100002
• PubChem CID: 28808519

CALCULATED PROPERTIES

• Acid pKa: 4.0780263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33618215
• LogD (pH = 7.4): -1.3416976
• Log P: 1.7709451
• Molar Refractivity: 59.9125 cm^3
• Polarizability: 23.98651 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.093

Product Information

• Purity: 95+%