8-(trifluoromethyl)-9H-purin-6-ol

• ChemBase ID: 114894
• Molecular Formular: C6H3F3N4O
• Molecular Mass: 204.1094296
• Monoisotopic Mass: 204.0258954
• SMILES: n1c([nH]c2c1c(ncn2)O)C(F)(F)F
• Canonical SMILES: Oc1ncnc2c1nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C6H3F3N4O/c7-6(8,9)5-12-2-3(13-5)10-1-11-4(2)14/h1H,(H2,10,11,12,13,14)
• InChIKey: AIDIFVVKEBYXLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(trifluoromethyl)-9H-purin-6-ol
• IUPAC Traditional name: 8-(trifluoromethyl)-9H-purin-6-ol
• Synonyms: 8-Trifluoromethyl-9H-purin-6-ol

Database IDs

• MDL Number: MFCD08436658
• PubChem SID: 162099833
• PubChem CID: 4354494

CALCULATED PROPERTIES

• Acid pKa: 6.3219843
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.196634
• LogD (pH = 7.4): 0.5289005
• Log P: 1.2497413
• Molar Refractivity: 39.3307 cm^3
• Polarizability: 14.351363 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.57882

Product Information

• Purity: 95+%