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

• ChemBase ID: 798997
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: C(C(=O)O)c1nc(oc1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)Cc1coc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C12H11NO3/c1-8-2-4-9(5-3-8)12-13-10(7-16-12)6-11(14)15/h2-5,7H,6H2,1H3,(H,14,15)
• InChIKey: QEEPLDBIZDKVTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 4.3087735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2605428
• LogD (pH = 7.4): -0.47969687
• Log P: 2.4769275
• Molar Refractivity: 67.8458 cm^3
• Polarizability: 22.546225 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%