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

• ChemBase ID: 263896
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: c12c(c(cc(n1)c1c(cc(cc1)C)C)C(=O)O)c(no2)C
• Canonical SMILES: Cc1ccc(c(c1)C)c1nc2onc(c2c(c1)C(=O)O)C
• InChI: InChI=1S/C16H14N2O3/c1-8-4-5-11(9(2)6-8)13-7-12(16(19)20)14-10(3)18-21-15(14)17-13/h4-7H,1-3H3,(H,19,20)
• InChIKey: PMDKKOGRWREGQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09733163
• PubChem SID: 164319806
• PubChem CID: 16786411

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.4788952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3432481
• LogD (pH = 7.4): -0.026288992
• Log P: 3.3553302
• Molar Refractivity: 78.3177 cm^3
• Polarizability: 30.846085 Å^3
• Polar Surface Area: 76.22 Å^2

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 3.881

Product Information

• Purity: 95%