5-fluoro-2-hydroxypyridine-3-carboxylic acid

• ChemBase ID: 812281
• Molecular Formular: C6H4FNO3
• Molecular Mass: 157.0992632
• Monoisotopic Mass: 157.01752121
• SMILES: OC(=O)c1cc(cnc1O)F
• Canonical SMILES: Fc1cnc(c(c1)C(=O)O)O
• InChI: InChI=1S/C6H4FNO3/c7-3-1-4(6(10)11)5(9)8-2-3/h1-2H,(H,8,9)(H,10,11)
• InChIKey: CXBKATPRUBVOOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-hydroxypyridine-3-carboxylic acid
• IUPAC Traditional name: 5-fluoro-2-hydroxypyridine-3-carboxylic acid
• Synonyms: 5-FLUORO-2-HYDROXYNICOTINIC ACID

Database IDs

• CAS Number: 884494-83-1

CALCULATED PROPERTIES

• Acid pKa: 3.4170873
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.57448775
• LogD (pH = 7.4): -1.9017888
• Log P: 1.4967505
• Molar Refractivity: 33.6681 cm^3
• Polarizability: 12.322426 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%