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

• ChemBase ID: 798999
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: C(C(=O)O)c1nc(oc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1occ(n1)CC(=O)O
• InChI: InChI=1S/C12H11NO4/c1-16-10-4-2-8(3-5-10)12-13-9(7-17-12)6-11(14)15/h2-5,7H,6H2,1H3,(H,14,15)
• InChIKey: VBJGEIAOJMDXNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 4.0110364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30684912
• LogD (pH = 7.4): -1.3469275
• Log P: 1.8058348
• Molar Refractivity: 69.2678 cm^3
• Polarizability: 23.324219 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%