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

• ChemBase ID: 252957
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: c12c(c(cc(n1)c1ccc(cc1)C)C(=O)O)c(no2)C
• Canonical SMILES: Cc1ccc(cc1)c1nc2onc(c2c(c1)C(=O)O)C
• InChI: InChI=1S/C15H12N2O3/c1-8-3-5-10(6-4-8)12-7-11(15(18)19)13-9(2)17-20-14(13)16-12/h3-7H,1-2H3,(H,18,19)
• InChIKey: FFNXSDCQMBWROW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691258
• PubChem SID: 164308867
• PubChem CID: 16227532

CALCULATED PROPERTIES

• Acid pKa: 3.4789865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.82991445
• LogD (pH = 7.4): -0.53968406
• Log P: 2.841909
• Molar Refractivity: 73.2765 cm^3
• Polarizability: 29.081726 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.682

Product Information

• Purity: 95%