5-fluoropyrimidine-2-carbaldehyde

• ChemBase ID: 813862
• Molecular Formular: C5H3FN2O
• Molecular Mass: 126.0885232
• Monoisotopic Mass: 126.02294095
• SMILES: c1(cnc(nc1)C=O)F
• Canonical SMILES: O=Cc1ncc(cn1)F
• InChI: InChI=1S/C5H3FN2O/c6-4-1-7-5(3-9)8-2-4/h1-3H
• InChIKey: PMJXSFMYANTTOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoropyrimidine-2-carbaldehyde
• IUPAC Traditional name: 5-fluoropyrimidine-2-carbaldehyde
• Synonyms: 5-fluoropyrimidine-2-carbaldehyde

Database IDs

• CAS Number: 935667-50-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.98317194
• LogD (pH = 7.4): 0.983172
• Log P: 0.983172
• Molar Refractivity: 29.1704 cm^3
• Polarizability: 10.279533 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%