9-methyl-2-(trifluoromethyl)-9H-purin-6-amine

• ChemBase ID: 114891
• Molecular Formular: C7H6F3N5
• Molecular Mass: 217.1512496
• Monoisotopic Mass: 217.05752988
• SMILES: c12c(ncn2C)c(nc(n1)C(F)(F)F)N
• Canonical SMILES: Cn1cnc2c1nc(nc2N)C(F)(F)F
• InChI: InChI=1S/C7H6F3N5/c1-15-2-12-3-4(11)13-6(7(8,9)10)14-5(3)15/h2H,1H3,(H2,11,13,14)
• InChIKey: QVFVTZHPJAFFCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-2-(trifluoromethyl)-9H-purin-6-amine
• IUPAC Traditional name: 9-methyl-2-(trifluoromethyl)purin-6-amine
• Synonyms: 9-Methyl-2-trifluoromethyl-9H-purin-6-ylamine

Database IDs

• CAS Number: 2789-03-9
• MDL Number: MFCD08436648
• PubChem SID: 162101083
• PubChem CID: 40815984

CALCULATED PROPERTIES

• Acid pKa: 17.98079
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3511926
• LogD (pH = 7.4): 1.3512022
• Log P: 1.3512024
• Molar Refractivity: 47.1306 cm^3
• Polarizability: 16.49011 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.60482

Product Information

• Purity: 95+%