3-(4-methylphenyl)-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 256568
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(cc(no1)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)C(=O)O
• InChI: InChI=1S/C11H9NO3/c1-7-2-4-8(5-3-7)9-6-10(11(13)14)15-12-9/h2-6H,1H3,(H,13,14)
• InChIKey: QHISGBCCUGZEEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-(4-methylphenyl)-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-(4-methylphenyl)isoxazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD07357602
• PubChem SID: 164312478
• PubChem CID: 19976908

CALCULATED PROPERTIES

• Acid pKa: 2.924651
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06892213
• LogD (pH = 7.4): -1.021016
• Log P: 2.4618723
• Molar Refractivity: 54.4391 cm^3
• Polarizability: 21.363554 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 2.944

Product Information

• Purity: 95%