6-fluoro-4-methylpyridin-3-ol

• ChemBase ID: 98192
• Molecular Formular: C6H6FNO
• Molecular Mass: 127.1163432
• Monoisotopic Mass: 127.04334204
• SMILES: n1c(cc(c(c1)O)C)F
• Canonical SMILES: Fc1ncc(c(c1)C)O
• InChI: InChI=1S/C6H6FNO/c1-4-2-6(7)8-3-5(4)9/h2-3,9H,1H3
• InChIKey: TUUUGYGFGFUHAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-methylpyridin-3-ol
• IUPAC Traditional name: 6-fluoro-4-methylpyridin-3-ol
• Synonyms: 6-Fluoro-4-methylpyridin-3-ol; 2-Fluoro-5-hydroxy-4-picoline; 2-Fluoro-5-hydroxy-4-methylpyridine

Database IDs

• CAS Number: 1227577-18-5
• PubChem SID: 162084647
• PubChem CID: 71299634

CALCULATED PROPERTIES

• Acid pKa: 8.880957
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5018831
• LogD (pH = 7.4): 1.4881886
• Log P: 1.5020621
• Molar Refractivity: 32.1543 cm^3
• Polarizability: 11.534555 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon