5-fluoro-3-nitropyridin-2-ol

• ChemBase ID: 68181
• Molecular Formular: C5H3FN2O3
• Molecular Mass: 158.0873232
• Monoisotopic Mass: 158.01277019
• SMILES: c1(c(cc(cn1)F)[N+](=O)[O-])O
• Canonical SMILES: Fc1cnc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C5H3FN2O3/c6-3-1-4(8(10)11)5(9)7-2-3/h1-2H,(H,7,9)
• InChIKey: BLFUHTOZIOQGBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-nitropyridin-2-ol
• IUPAC Traditional name: 5-fluoro-3-nitropyridin-2-ol
• Synonyms: 5-Fluoro-2-hydroxy-3-nitropyridine; 5-Fluoro-3-nitropyridin-2-ol

Database IDs

• CAS Number: 136888-20-5
• MDL Number: MFCD05662412
• PubChem SID: 162033913
• PubChem CID: 10583047

CALCULATED PROPERTIES

• Acid pKa: 8.3987055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1286129
• LogD (pH = 7.4): 1.0883731
• Log P: 1.1291517
• Molar Refractivity: 32.7324 cm^3
• Polarizability: 11.923602 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%