5-fluoro-2,6-dihydroxypyridine-3-carbonitrile

• ChemBase ID: 13747
• Molecular Formular: C6H3FN2O2
• Molecular Mass: 154.0986232
• Monoisotopic Mass: 154.01785557
• SMILES: c1(c(cc(c(n1)O)F)C#N)O
• Canonical SMILES: N#Cc1cc(F)c(nc1O)O
• InChI: InChI=1S/C6H3FN2O2/c7-4-1-3(2-8)5(10)9-6(4)11/h1H,(H2,9,10,11)
• InChIKey: JWNUZZLUDDUXPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2,6-dihydroxypyridine-3-carbonitrile
• IUPAC Traditional name: 5-fluoro-2,6-dihydroxypyridine-3-carbonitrile
• Synonyms: 3-Cyano-2,6-dihydroxy-5-fluoropyridine

Database IDs

• CAS Number: 113237-18-6
• MDL Number: MFCD03001419
• PubChem SID: 160977054
• PubChem CID: 819994

CALCULATED PROPERTIES

• Acid pKa: 8.957636
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3360069
• LogD (pH = 7.4): 1.3244723
• Log P: 1.3361559
• Molar Refractivity: 34.4279 cm^3
• Polarizability: 12.375508 Å^3
• Polar Surface Area: 77.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%