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

• ChemBase ID: 114892
• Molecular Formular: C7H6F3N5
• Molecular Mass: 217.1512496
• Monoisotopic Mass: 217.05752988
• SMILES: c12c(C(F)(F)F)nc(nc1n(cn2)C)N
• Canonical SMILES: Nc1nc(c2c(n1)n(C)cn2)C(F)(F)F
• InChI: InChI=1S/C7H6F3N5/c1-15-2-12-3-4(7(8,9)10)13-6(11)14-5(3)15/h2H,1H3,(H2,11,13,14)
• InChIKey: ULPNHMMJISXCBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1744-14-5
• MDL Number: MFCD08436649
• PubChem SID: 162100273
• PubChem CID: 249119

CALCULATED PROPERTIES

• Acid pKa: 16.252663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.040677
• LogD (pH = 7.4): 1.0406904
• Log P: 1.0406907
• Molar Refractivity: 46.7302 cm^3
• Polarizability: 16.490034 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.49382

Product Information

• Purity: 95+%