3-fluoropyridin-4-ol hydrochloride

• ChemBase ID: 98188
• Molecular Formular: C5H5ClFNO
• Molecular Mass: 149.5507032
• Monoisotopic Mass: 149.00436969
• SMILES: n1ccc(c(c1)F)O.Cl
• Canonical SMILES: Oc1ccncc1F.Cl
• InChI: InChI=1S/C5H4FNO.ClH/c6-4-3-7-2-1-5(4)8;/h1-3H,(H,7,8);1H
• InChIKey: KSQMXSHDQWGUCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoropyridin-4-ol hydrochloride
• IUPAC Traditional name: 3-fluoropyridin-4-ol hydrochloride
• Synonyms: 3-Fluoropyridin-4-ol hydrochloride; 3-Fluoro-4-hydroxypyridine hydrochloride

Database IDs

• CAS Number: 1309602-71-8
• PubChem SID: 162084643
• PubChem CID: 56776480

CALCULATED PROPERTIES

• Acid pKa: 9.725985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.594656
• LogD (pH = 7.4): 0.592709
• Log P: 0.59471
• Molar Refractivity: 26.0984 cm^3
• Polarizability: 9.790051 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