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

• ChemBase ID: 264341
• Molecular Formular: C12H8N2O4
• Molecular Mass: 244.20292
• Monoisotopic Mass: 244.04840675
• SMILES: c12c(noc1nc(cc2C(=O)O)C)c1occc1
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)O)c1ccco1
• InChI: InChI=1S/C12H8N2O4/c1-6-5-7(12(15)16)9-10(8-3-2-4-17-8)14-18-11(9)13-6/h2-5H,1H3,(H,15,16)
• InChIKey: SFGVTCSTRANNCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09738365
• PubChem SID: 164320251
• PubChem CID: 16791568

CALCULATED PROPERTIES

• Acid pKa: 3.468358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.63333994
• LogD (pH = 7.4): -1.9958621
• Log P: 1.3887341
• Molar Refractivity: 60.6262 cm^3
• Polarizability: 24.23911 Å^3
• Polar Surface Area: 89.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 2.799

Product Information

• Purity: 95%