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

• ChemBase ID: 252642
• Molecular Formular: C14H9FN2O3
• Molecular Mass: 272.2312632
• Monoisotopic Mass: 272.05972038
• SMILES: c12c(c(cc(n1)c1c(F)cccc1)C(=O)O)c(no2)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(C)no2)c1ccccc1F
• InChI: InChI=1S/C14H9FN2O3/c1-7-12-9(14(18)19)6-11(16-13(12)20-17-7)8-4-2-3-5-10(8)15/h2-6H,1H3,(H,18,19)
• InChIKey: IJMWBNISVRNBPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444456
• PubChem SID: 164308552
• PubChem CID: 16227352

CALCULATED PROPERTIES

• Acid pKa: 3.4772289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45751628
• LogD (pH = 7.4): -0.91090715
• Log P: 2.4711895
• Molar Refractivity: 68.4517 cm^3
• Polarizability: 27.008324 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.327

Product Information

• Purity: 95%