6-phenyl-9H-purine

• ChemBase ID: 813771
• Molecular Formular: C11H8N4
• Molecular Mass: 196.20802
• Monoisotopic Mass: 196.07489628
• SMILES: c1nc2c(ncnc2[nH]1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C11H8N4/c1-2-4-8(5-3-1)9-10-11(14-6-12-9)15-7-13-10/h1-7H,(H,12,13,14,15)
• InChIKey: YTQFOPPEYLNRJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6505-01-7

CALCULATED PROPERTIES

• Acid pKa: 10.221733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7248675
• LogD (pH = 7.4): 1.735725
• Log P: 1.7365314
• Molar Refractivity: 56.3496 cm^3
• Polarizability: 23.2047 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%