5-fluoropyrimidin-4-ol

• ChemBase ID: 66767
• Molecular Formular: C4H3FN2O
• Molecular Mass: 114.0778232
• Monoisotopic Mass: 114.02294095
• SMILES: c1nc(c(cn1)F)O
• Canonical SMILES: Fc1cncnc1O
• InChI: InChI=1S/C4H3FN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)
• InChIKey: NBAHQCCWEKHGTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoropyrimidin-4-ol
• IUPAC Traditional name: 5-fluoropyrimidin-4-ol
• Synonyms: 5-Fluoropyrimidin-4-ol; 5-Fluoro-4-hydroxypyrimidine

Database IDs

• CAS Number: 671-35-2
• MDL Number: MFCD00223674
• PubChem SID: 162032503
• PubChem CID: 101497

CALCULATED PROPERTIES

• Acid pKa: 10.945735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48332745
• LogD (pH = 7.4): 0.483208
• Log P: 0.4833296
• Molar Refractivity: 25.2331 cm^3
• Polarizability: 9.00597 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%