6-fluoro-9H-purine

• ChemBase ID: 813763
• Molecular Formular: C5H3FN4
• Molecular Mass: 138.1025232
• Monoisotopic Mass: 138.03417434
• SMILES: c1nc2c(ncnc2[nH]1)F
• Canonical SMILES: Fc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C5H3FN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
• InChIKey: LGQVOKWMIRXXDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-9H-purine
• IUPAC Traditional name: 6-fluoro-9H-purine
• Synonyms: 6-fluoro-9H-purine

Database IDs

• CAS Number: 82970-22-7

CALCULATED PROPERTIES

• Acid pKa: 8.594227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23975386
• LogD (pH = 7.4): 0.21598607
• Log P: 0.2400883
• Molar Refractivity: 32.8165 cm^3
• Polarizability: 11.976553 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%