2-[5-(4-methylphenyl)-1,2-oxazol-3-yl]acetic acid

• ChemBase ID: 115269
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(cc(no1)CC(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)Cc1noc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C12H11NO3/c1-8-2-4-9(5-3-8)11-6-10(13-16-11)7-12(14)15/h2-6H,7H2,1H3,(H,14,15)
• InChIKey: DDJMMKMFDDDZFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-methylphenyl)-1,2-oxazol-3-yl]acetic acid
• IUPAC Traditional name: [5-(4-methylphenyl)-1,2-oxazol-3-yl]acetic acid
• Synonyms: [5-(4-methylphenyl)isoxazol-3-yl]acetic acid

Database IDs

• MDL Number: MFCD10036142
• PubChem SID: 162100265
• PubChem CID: 28808479

CALCULATED PROPERTIES

• Acid pKa: 4.356074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.269762
• LogD (pH = 7.4): -0.47944918
• Log P: 2.4420378
• Molar Refractivity: 58.4905 cm^3
• Polarizability: 23.2169 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.398

Product Information

• Purity: 95+%