6-chloro-8-(trifluoromethyl)-9H-purine

• ChemBase ID: 802819
• Molecular Formular: C6H2ClF3N4
• Molecular Mass: 222.5550896
• Monoisotopic Mass: 221.99200842
• SMILES: c1(nc2c(ncnc2[nH]1)Cl)C(F)(F)F
• Canonical SMILES: Clc1ncnc2c1nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C6H2ClF3N4/c7-3-2-4(12-1-11-3)14-5(13-2)6(8,9)10/h1H,(H,11,12,13,14)
• InChIKey: NRTITYXDWXJYSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-8-(trifluoromethyl)-9H-purine
• IUPAC Traditional name: 6-chloro-8-(trifluoromethyl)-9H-purine
• Synonyms: 6-CHLORO-8-(TRIFLUOROMETHYL)-9H-PURINE

Database IDs

• CAS Number: 282522-06-9

CALCULATED PROPERTIES

• Acid pKa: 6.7326536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7585849
• LogD (pH = 7.4): 1.2251486
• Log P: 1.7830709
• Molar Refractivity: 42.9024 cm^3
• Polarizability: 15.702453 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%