2-(2-aminoethyl)-6-(trifluoromethyl)pyrimidin-4-ol hydrochloride

• ChemBase ID: 815538
• Molecular Formular: C7H9ClF3N3O
• Molecular Mass: 243.6140696
• Monoisotopic Mass: 243.03862426
• SMILES: Cl.c1c(nc(nc1C(F)(F)F)CCN)O
• Canonical SMILES: NCCc1nc(O)cc(n1)C(F)(F)F.Cl
• InChI: InChI=1S/C7H8F3N3O.ClH/c8-7(9,10)4-3-6(14)13-5(12-4)1-2-11;/h3H,1-2,11H2,(H,12,13,14);1H
• InChIKey: ZZRKXAUEPMBBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-6-(trifluoromethyl)pyrimidin-4-ol hydrochloride
• IUPAC Traditional name: 2-(2-aminoethyl)-6-(trifluoromethyl)pyrimidin-4-ol hydrochloride
• Synonyms: 2-(2-aminoethyl)-6-(trifluoromethyl)pyrimidin-4-ol hydrochloride

Database IDs

• CAS Number: 1196147-51-9

CALCULATED PROPERTIES

• Acid pKa: 11.632247
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6733651
• LogD (pH = 7.4): -0.47883475
• Log P: 1.4483714
• Molar Refractivity: 43.3019 cm^3
• Polarizability: 15.680909 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%