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

• ChemBase ID: 263902
• Molecular Formular: C16H11FN2O3
• Molecular Mass: 298.2685432
• Monoisotopic Mass: 298.07537044
• SMILES: c12c(nc(cc1C(=O)O)c1ccc(cc1)F)onc2C1CC1
• Canonical SMILES: Fc1ccc(cc1)c1nc2onc(c2c(c1)C(=O)O)C1CC1
• InChI: InChI=1S/C16H11FN2O3/c17-10-5-3-8(4-6-10)12-7-11(16(20)21)13-14(9-1-2-9)19-22-15(13)18-12/h3-7,9H,1-2H2,(H,20,21)
• InChIKey: SKYTVXWEFWNEHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09732562
• PubChem SID: 164319812
• PubChem CID: 16785824

CALCULATED PROPERTIES

• Acid pKa: 3.476981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2371287
• LogD (pH = 7.4): -0.13116612
• Log P: 3.2509856
• Molar Refractivity: 75.8509 cm^3
• Polarizability: 29.949663 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 3.771

Product Information

• Purity: 95%