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

• ChemBase ID: 263900
• Molecular Formular: C16H14N2O4
• Molecular Mass: 298.29336
• Monoisotopic Mass: 298.09535694
• SMILES: c12c(c(cc(n1)c1ccc(cc1)OCC)C(=O)O)c(no2)C
• Canonical SMILES: CCOc1ccc(cc1)c1nc2onc(c2c(c1)C(=O)O)C
• InChI: InChI=1S/C16H14N2O4/c1-3-21-11-6-4-10(5-7-11)13-8-12(16(19)20)14-9(2)18-22-15(14)17-13/h4-8H,3H2,1-2H3,(H,19,20)
• InChIKey: NJWCEIGQSZDNQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09732839
• PubChem SID: 164319810
• PubChem CID: 16786097

CALCULATED PROPERTIES

• Acid pKa: 3.4790132
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5156551
• LogD (pH = 7.4): -0.8539611
• Log P: 2.5276241
• Molar Refractivity: 79.4471 cm^3
• Polarizability: 31.677935 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 3.722

Product Information

• Purity: 95%