6-chloro-8-(3-fluorophenyl)-9-methyl-9H-purin-2-amine

• ChemBase ID: 796082
• Molecular Formular: C12H9ClFN5
• Molecular Mass: 277.6847632
• Monoisotopic Mass: 277.05305121
• SMILES: c1(nc2c(nc(nc2n1C)N)Cl)c1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)c1nc2c(n1C)nc(nc2Cl)N
• InChI: InChI=1S/C12H9ClFN5/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,(H2,15,17,18)
• InChIKey: HDTKYUNBZZNTQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-8-(3-fluorophenyl)-9-methyl-9H-purin-2-amine
• IUPAC Traditional name: 6-chloro-8-(3-fluorophenyl)-9-methylpurin-2-amine
• Synonyms: 6-chloro-8-(3-fluorophenyl)-9-methyl-9H-purin-2-amine

Database IDs

• CAS Number: 232254-96-5

CALCULATED PROPERTIES

• Acid pKa: 16.270033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7686818
• LogD (pH = 7.4): 2.7686858
• Log P: 2.7686858
• Molar Refractivity: 82.3126 cm^3
• Polarizability: 27.019913 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%