6-chloro-8-(3-fluorophenyl)-2-iodo-9-methyl-9H-purine

• ChemBase ID: 796083
• Molecular Formular: C12H7ClFIN4
• Molecular Mass: 388.5666532
• Monoisotopic Mass: 387.93880014
• SMILES: c1(nc2c(nc(nc2n1C)I)Cl)c1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)c1nc2c(n1C)nc(nc2Cl)I
• InChI: InChI=1S/C12H7ClFIN4/c1-19-10(6-3-2-4-7(14)5-6)16-8-9(13)17-12(15)18-11(8)19/h2-5H,1H3
• InChIKey: QNJNGRDIBGGFSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-8-(3-fluorophenyl)-2-iodo-9-methyl-9H-purine
• IUPAC Traditional name: 6-chloro-8-(3-fluorophenyl)-2-iodo-9-methylpurine
• Synonyms: 6-chloro-8-(3-fluorophenyl)-2-iodo-9-methyl-9H-purine

Database IDs

• CAS Number: 232254-97-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9646864
• LogD (pH = 7.4): 3.9646864
• Log P: 3.9646864
• Molar Refractivity: 90.3693 cm^3
• Polarizability: 31.291216 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%