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

• ChemBase ID: 115318
• Molecular Formular: C14H9FN2O3
• Molecular Mass: 272.2312632
• Monoisotopic Mass: 272.05972038
• SMILES: c12c(nc(C(=O)O)cc2C)onc1c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1noc2c1c(C)cc(n2)C(=O)O
• InChI: InChI=1S/C14H9FN2O3/c1-7-6-10(14(18)19)16-13-11(7)12(17-20-13)8-2-4-9(15)5-3-8/h2-6H,1H3,(H,18,19)
• InChIKey: QBMACEIMXCIKDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652870
• PubChem SID: 162101261
• PubChem CID: 33676907

CALCULATED PROPERTIES

• Acid pKa: 3.4853046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2332704
• LogD (pH = 7.4): -0.14063796
• Log P: 3.239091
• Molar Refractivity: 68.5294 cm^3
• Polarizability: 27.005325 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.867

Product Information

• Purity: 95+%