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

• ChemBase ID: 813757
• Molecular Formular: C6H2ClF3N4
• Molecular Mass: 222.5550896
• Monoisotopic Mass: 221.99200842
• SMILES: c1(nc2cnc(nc2[nH]1)Cl)C(F)(F)F
• Canonical SMILES: Clc1ncc2c(n1)[nH]c(n2)C(F)(F)F
• InChI: InChI=1S/C6H2ClF3N4/c7-5-11-1-2-3(14-5)13-4(12-2)6(8,9)10/h1H,(H,11,12,13,14)
• InChIKey: CSBSNTVZMCECQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-8-(trifluoromethyl)-9H-purine
• IUPAC Traditional name: 2-chloro-8-(trifluoromethyl)-9H-purine
• Synonyms: 2-chloro-8-(trifluoromethyl)-9H-purine

Database IDs

• CAS Number: 1060816-68-3

CALCULATED PROPERTIES

• Acid pKa: 7.5921984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8639194
• LogD (pH = 7.4): 1.6845502
• Log P: 1.8673995
• Molar Refractivity: 42.5349 cm^3
• Polarizability: 15.7322235 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%