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

• ChemBase ID: 263728
• Molecular Formular: C14H12N2O4
• Molecular Mass: 272.25608
• Monoisotopic Mass: 272.07970687
• SMILES: c12c(nc(cc1C(=O)O)c1occc1)onc2C(C)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(no2)C(C)C)c1ccco1
• InChI: InChI=1S/C14H12N2O4/c1-7(2)12-11-8(14(17)18)6-9(10-4-3-5-19-10)15-13(11)20-16-12/h3-7H,1-2H3,(H,17,18)
• InChIKey: PTTRIYWWTUUNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09730334
• PubChem SID: 164319638
• PubChem CID: 16783619

CALCULATED PROPERTIES

• Acid pKa: 3.47032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.61200804
• LogD (pH = 7.4): -0.7517996
• Log P: 2.6322563
• Molar Refractivity: 69.8276 cm^3
• Polarizability: 27.898878 Å^3
• Polar Surface Area: 89.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 3.497

Product Information

• Purity: 95%