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

• ChemBase ID: 263901
• Molecular Formular: C16H11FN2O3
• Molecular Mass: 298.2685432
• Monoisotopic Mass: 298.07537044
• SMILES: c12c(nc(cc1C(=O)O)c1c(F)cccc1)onc2C1CC1
• Canonical SMILES: OC(=O)c1cc(nc2c1c(no2)C1CC1)c1ccccc1F
• InChI: InChI=1S/C16H11FN2O3/c17-11-4-2-1-3-9(11)12-7-10(16(20)21)13-14(8-5-6-8)19-22-15(13)18-12/h1-4,7-8H,5-6H2,(H,20,21)
• InChIKey: HSCNSRQQNPFKTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09737543
• PubChem SID: 164319811
• PubChem CID: 16790759

CALCULATED PROPERTIES

• Polarizability: 29.95767 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.4752295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2354516
• LogD (pH = 7.4): -0.13166773
• Log P: 3.2509856
• Molar Refractivity: 75.8509 cm^3

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 3.771

Product Information

• Purity: 95%