sodium 3-cyano-5-fluoro-6-hydroxypyridin-2-olate

• ChemBase ID: 94057
• Molecular Formular: C6H2FN2NaO2
• Molecular Mass: 176.0804532
• Monoisotopic Mass: 175.99979982
• SMILES: n1c(c(cc(c1[O-])C#N)F)O.[Na+]
• Canonical SMILES: N#Cc1cc(F)c(nc1[O-])O.[Na+]
• InChI: InChI=1S/C6H3FN2O2.Na/c7-4-1-3(2-8)5(10)9-6(4)11;/h1H,(H2,9,10,11);/q;+1/p-1
• InChIKey: SJHUNBZKNWZYPE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-cyano-5-fluoro-6-hydroxypyridin-2-olate
• IUPAC Traditional name: sodium 3-cyano-5-fluoro-6-hydroxypyridin-2-olate
• Synonyms: 2,6-Dihydroxy-5-fluoronicotinonitrile monosodium salt; 3-Cyano-2,6-dihydroxy-5-fluoropyridine, monosodium salt 97%

Database IDs

• MDL Number: MFCD03094102
• PubChem SID: 162080712
• PubChem CID: 23673586

CALCULATED PROPERTIES

• Acid pKa: 8.957636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3360069
• LogD (pH = 7.4): 1.3244723
• Log P: 1.3361559
• Molar Refractivity: 44.9782 cm^3
• Polarizability: 12.115346 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC1167

[2,6-Dihydroxy-5-fluoronicotinonitrilemonosodium salt]fw 176.08