6-amino-2-(trifluoromethyl)pyrimidin-4-ol

• ChemBase ID: 114885
• Molecular Formular: C5H4F3N3O
• Molecular Mass: 179.0999696
• Monoisotopic Mass: 179.03064642
• SMILES: c1(nc(cc(n1)O)N)C(F)(F)F
• Canonical SMILES: Nc1cc(O)nc(n1)C(F)(F)F
• InChI: InChI=1S/C5H4F3N3O/c6-5(7,8)4-10-2(9)1-3(12)11-4/h1H,(H3,9,10,11,12)
• InChIKey: RCAWEPKTQGJPBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(trifluoromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-amino-2-(trifluoromethyl)pyrimidin-4-ol
• Synonyms: 6-Amino-2-trifluoromethyl-pyrimidin-4-ol

Database IDs

• CAS Number: 1513-70-8
• MDL Number: MFCD08436596
• PubChem SID: 162099832
• PubChem CID: 243407

CALCULATED PROPERTIES

• Acid pKa: 11.759198
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8120179
• LogD (pH = 7.4): 1.812
• Log P: 1.8120185
• Molar Refractivity: 35.6652 cm^3
• Polarizability: 11.911507 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.36576

Product Information

• Purity: 95+%