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

• ChemBase ID: 263729
• Molecular Formular: C14H12N2O4
• Molecular Mass: 272.25608
• Monoisotopic Mass: 272.07970687
• SMILES: c12c(c(cc(n1)c1occc1)C(=O)O)c(no2)CCC
• Canonical SMILES: CCCc1noc2c1c(cc(n2)c1ccco1)C(=O)O
• InChI: InChI=1S/C14H12N2O4/c1-2-4-9-12-8(14(17)18)7-10(11-5-3-6-19-11)15-13(12)20-16-9/h3,5-7H,2,4H2,1H3,(H,17,18)
• InChIKey: GWCHHDIKKQOZJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(furan-2-yl)-3-propyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-(furan-2-yl)-3-propyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• Synonyms: 6-(furan-2-yl)-3-propylpyrido[3,2-d][1,2]oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09729583
• PubChem SID: 164319639
• PubChem CID: 16782874

CALCULATED PROPERTIES

• Acid pKa: 3.4711576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5143803
• LogD (pH = 7.4): -0.8499829
• Log P: 2.5338387
• Molar Refractivity: 69.8541 cm^3
• Polarizability: 27.899069 Å^3
• Polar Surface Area: 89.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 3.627

Product Information

• Purity: 95%