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

• ChemBase ID: 263897
• Molecular Formular: C14H8F2N2O3
• Molecular Mass: 290.2217264
• Monoisotopic Mass: 290.05029857
• SMILES: c12c(c(cc(n1)c1c(ccc(c1)F)F)C(=O)O)c(no2)C
• Canonical SMILES: Fc1ccc(c(c1)c1nc2onc(c2c(c1)C(=O)O)C)F
• InChI: InChI=1S/C14H8F2N2O3/c1-6-12-9(14(19)20)5-11(17-13(12)21-18-6)8-4-7(15)2-3-10(8)16/h2-5H,1H3,(H,19,20)
• InChIKey: LNLFVAVKUIVDMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09733535
• PubChem SID: 164319807
• PubChem CID: 16786782

CALCULATED PROPERTIES

• Acid pKa: 3.4770553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.60005265
• LogD (pH = 7.4): -0.7682548
• Log P: 2.6138914
• Molar Refractivity: 68.6681 cm^3
• Polarizability: 26.755007 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 3.471

Product Information

• Purity: 95%