5-(4-methylphenyl)-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 124426
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(c(onc1)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnoc1c1ccc(cc1)C
• InChI: InChI=1S/C11H9NO3/c1-7-2-4-8(5-3-7)10-9(11(13)14)6-12-15-10/h2-6H,1H3,(H,13,14)
• InChIKey: NLFMOVWMUZZROZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-(4-methylphenyl)-1,2-oxazole-4-carboxylic acid
• Synonyms: 5-(p-tolyl)isoxazole-4-carboxylic acid

Database IDs

• PubChem SID: 162218779
• PubChem CID: 22831706

CALCULATED PROPERTIES

• Acid pKa: 4.1320114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69276464
• LogD (pH = 7.4): -1.0025403
• Log P: 2.076022
• Molar Refractivity: 54.8111 cm^3
• Polarizability: 21.366646 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true