6-oxo-4-(trifluoromethyl)-6H,7H-furo[2,3-b]pyridine-2-carboxylic acid

• ChemBase ID: 254365
• Molecular Formular: C9H4F3NO4
• Molecular Mass: 247.1275696
• Monoisotopic Mass: 247.00924227
• SMILES: c12c(c(C(F)(F)F)cc(=O)[nH]1)cc(o2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(o1)[nH]c(=O)cc2C(F)(F)F
• InChI: InChI=1S/C9H4F3NO4/c10-9(11,12)4-2-6(14)13-7-3(4)1-5(17-7)8(15)16/h1-2H,(H,13,14)(H,15,16)
• InChIKey: JUQDBOUNSCDHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-4-(trifluoromethyl)-6H,7H-furo[2,3-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-oxo-4-(trifluoromethyl)-7H-furo[2,3-b]pyridine-2-carboxylic acid
• Synonyms: 6-oxo-4-(trifluoromethyl)-6,7-dihydrofuro[2,3-b]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09802152
• PubChem SID: 164310275
• PubChem CID: 25497594

CALCULATED PROPERTIES

• Acid pKa: 3.114466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2891454
• LogD (pH = 7.4): -2.3930235
• Log P: 1.0680846
• Molar Refractivity: 49.3941 cm^3
• Polarizability: 17.1036 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 1.161

Product Information

• Purity: 95%