6-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylic acid

• ChemBase ID: 97675
• Molecular Formular: C9H4F3NO3
• Molecular Mass: 231.1281696
• Monoisotopic Mass: 231.01432765
• SMILES: n1c2c(ccc1C(F)(F)F)cc(o2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(o1)nc(cc2)C(F)(F)F
• InChI: InChI=1S/C9H4F3NO3/c10-9(11,12)6-2-1-4-3-5(8(14)15)16-7(4)13-6/h1-3H,(H,14,15)
• InChIKey: MFASZKGYQGRTDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylic acid
• Synonyms: 2-Carboxy-6-(trifluoromethyl)furo[2,3-b]pyridine; 6-(Trifluoromethyl)furo[2,3-b]pyridine-2-carboxylic acid

Database IDs

• CAS Number: 952182-47-7
• PubChem SID: 162084260
• PubChem CID: 45073295

CALCULATED PROPERTIES

• Acid pKa: 3.109494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23838316
• LogD (pH = 7.4): -1.336615
• Log P: 2.1234417
• Molar Refractivity: 45.4302 cm^3
• Polarizability: 16.971209 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant