6-(4-fluorophenyl)-9-methyl-9H-purine

• ChemBase ID: 799104
• Molecular Formular: C12H9FN4
• Molecular Mass: 228.2250632
• Monoisotopic Mass: 228.08112453
• SMILES: c1nc2c(ncnc2n1C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1ncnc2c1ncn2C
• InChI: InChI=1S/C12H9FN4/c1-17-7-16-11-10(14-6-15-12(11)17)8-2-4-9(13)5-3-8/h2-7H,1H3
• InChIKey: WUFIRMITARJTLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-fluorophenyl)-9-methyl-9H-purine
• IUPAC Traditional name: 6-(4-fluorophenyl)-9-methylpurine
• Synonyms: 6-(4-fluorophenyl)-9-methyl-9H-purine

Database IDs

• CAS Number: 736142-77-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0917587
• LogD (pH = 7.4): 2.1027672
• Log P: 2.1029093
• Molar Refractivity: 61.4627 cm^3
• Polarizability: 24.563549 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%