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

• ChemBase ID: 258235
• Molecular Formular: C14H10N2O4
• Molecular Mass: 270.2402
• Monoisotopic Mass: 270.06405681
• SMILES: c12c(nc(cc2C(=O)O)C2CC2)onc1c1occc1
• Canonical SMILES: OC(=O)c1cc(nc2c1c(no2)c1ccco1)C1CC1
• InChI: InChI=1S/C14H10N2O4/c17-14(18)8-6-9(7-3-4-7)15-13-11(8)12(16-20-13)10-2-1-5-19-10/h1-2,5-7H,3-4H2,(H,17,18)
• InChIKey: QCMKSHVORUCXKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-3-(furan-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-cyclopropyl-3-(furan-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• Synonyms: 6-cyclopropyl-3-(2-furyl)isoxazolo[5,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09729524
• PubChem SID: 164314145
• PubChem CID: 16782819

CALCULATED PROPERTIES

• Acid pKa: 3.4667602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14492229
• LogD (pH = 7.4): -1.2165185
• Log P: 2.1685305
• Molar Refractivity: 68.0254 cm^3
• Polarizability: 27.187668 Å^3
• Polar Surface Area: 89.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 3.049

Product Information

• Purity: 95%