2-(trifluoromethyl)pyrimidine-4,6-diol

• ChemBase ID: 51442
• Molecular Formular: C5H3F3N2O2
• Molecular Mass: 180.0847296
• Monoisotopic Mass: 180.01466201
• SMILES: c1(nc(cc(n1)O)O)C(F)(F)F
• Canonical SMILES: FC(c1nc(O)cc(n1)O)(F)F
• InChI: InChI=1S/C5H3F3N2O2/c6-5(7,8)4-9-2(11)1-3(12)10-4/h1H,(H2,9,10,11,12)
• InChIKey: AMGBKPNVGVAFEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyrimidine-4,6-diol
• IUPAC Traditional name: 2-(trifluoromethyl)pyrimidine-4,6-diol
• Synonyms: 2-Trifluoromethyl-pyrimidine-4,6-diol; 4,6-Dihydroxy-2-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 672-47-9
• MDL Number: MFCD02678234
• PubChem SID: 162056205
• PubChem CID: 243103

CALCULATED PROPERTIES

• Acid pKa: 11.177481
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.31328
• LogD (pH = 7.4): 2.3132102
• Log P: 2.3132808
• Molar Refractivity: 32.9457 cm^3
• Polarizability: 11.4915285 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.72976

Safety Information

• Storage Warning: IRRITANT, AVOID SKIN CONTACT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%