6-methyl-3-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 264443
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: c12c(onc2c2ccc(cc2)C)nc(cc1C(=O)O)C
• Canonical SMILES: Cc1ccc(cc1)c1noc2c1c(cc(n2)C)C(=O)O
• InChI: InChI=1S/C15H12N2O3/c1-8-3-5-10(6-4-8)13-12-11(15(18)19)7-9(2)16-14(12)20-17-13/h3-7H,1-2H3,(H,18,19)
• InChIKey: CVNGDFRTBHEMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-methyl-3-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• Synonyms: 6-methyl-3-(4-methylphenyl)pyrido[3,2-d][1,2]oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09740510
• PubChem SID: 164320353
• PubChem CID: 16793692

CALCULATED PROPERTIES

• Acid pKa: 3.475839
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8269975
• LogD (pH = 7.4): -0.5405585
• Log P: 2.841909
• Molar Refractivity: 73.2765 cm^3
• Polarizability: 29.08756 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 3.912

Product Information

• Purity: 95%