6-chloro-2-fluoro-8-methyl-9H-purine

• ChemBase ID: 813759
• Molecular Formular: C6H4ClFN4
• Molecular Mass: 186.5741632
• Monoisotopic Mass: 186.01085205
• SMILES: c1(nc2c(nc(nc2[nH]1)F)Cl)C
• Canonical SMILES: Fc1nc(Cl)c2c(n1)[nH]c(n2)C
• InChI: InChI=1S/C6H4ClFN4/c1-2-9-3-4(7)11-6(8)12-5(3)10-2/h1H3,(H,9,10,11,12)
• InChIKey: OZIWTUHXNSLARL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-fluoro-8-methyl-9H-purine
• IUPAC Traditional name: 6-chloro-2-fluoro-8-methyl-9H-purine
• Synonyms: 6-chloro-2-fluoro-8-methyl-9H-purine

Database IDs

• CAS Number: 1060816-70-7

CALCULATED PROPERTIES

• Acid pKa: 9.679363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2716746
• LogD (pH = 7.4): 1.2697062
• Log P: 1.2717034
• Molar Refractivity: 42.7558 cm^3
• Polarizability: 15.766995 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%