5-methoxy-2-(trifluoromethyl)pyrimidin-4-ol

• ChemBase ID: 43583
• Molecular Formular: C6H5F3N2O2
• Molecular Mass: 194.1113096
• Monoisotopic Mass: 194.03031207
• SMILES: c1(cnc(nc1O)C(F)(F)F)OC
• Canonical SMILES: COc1cnc(nc1O)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2O2/c1-13-3-2-10-5(6(7,8)9)11-4(3)12/h2H,1H3,(H,10,11,12)
• InChIKey: WSVRCCWDOQCOKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-(trifluoromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-methoxy-2-(trifluoromethyl)pyrimidin-4-ol
• Synonyms: 5-Methoxy-2-(trifluoromethyl)-4-pyrimidinol

Database IDs

• MDL Number: MFCD11100214
• PubChem SID: 162048346
• PubChem CID: 27282730

CALCULATED PROPERTIES

• Acid pKa: 12.047986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.770272
• LogD (pH = 7.4): 1.7702627
• Log P: 1.7702723
• Molar Refractivity: 37.1145 cm^3
• Polarizability: 13.287325 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227 °C; 225-227°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%