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

• ChemBase ID: 114896
• Molecular Formular: C6H3F3N4O
• Molecular Mass: 204.1094296
• Monoisotopic Mass: 204.0258954
• SMILES: c1(nc2c(c(n1)O)nc[nH]2)C(F)(F)F
• Canonical SMILES: Oc1nc(nc2c1nc[nH]2)C(F)(F)F
• InChI: InChI=1S/C6H3F3N4O/c7-6(8,9)5-12-3-2(4(14)13-5)10-1-11-3/h1H,(H2,10,11,12,13,14)
• InChIKey: SLPBZJPJRTYAPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-9H-purin-6-ol
• IUPAC Traditional name: 2-(trifluoromethyl)-9H-purin-6-ol
• Synonyms: 2-(Trifluoromethyl)-9H-purin-6-ol

Database IDs

• MDL Number: MFCD08436660
• PubChem SID: 162099782
• PubChem CID: 13696839

CALCULATED PROPERTIES

• Acid pKa: 8.901375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6167204
• LogD (pH = 7.4): 1.6046568
• Log P: 1.6168778
• Molar Refractivity: 39.5144 cm^3
• Polarizability: 14.351477 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+%