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

• ChemBase ID: 66537
• Molecular Formular: C6H5F3N2O
• Molecular Mass: 178.1119096
• Monoisotopic Mass: 178.03539745
• SMILES: c1(nc(cc(n1)C)O)C(F)(F)F
• Canonical SMILES: Cc1cc(O)nc(n1)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2O/c1-3-2-4(12)11-5(10-3)6(7,8)9/h2H,1H3,(H,10,11,12)
• InChIKey: UCULFLJNPKTZFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(trifluoromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-methyl-2-(trifluoromethyl)pyrimidin-4-ol
• Synonyms: 6-Methyl-2-trifluoromethylpyrimidin-4-ol

Database IDs

• CAS Number: 2557-79-1
• PubChem SID: 162032275
• PubChem CID: 243571

CALCULATED PROPERTIES

• Acid pKa: 11.623716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1670837
• LogD (pH = 7.4): 2.167059
• Log P: 2.1670842
• Molar Refractivity: 35.2428 cm^3
• Polarizability: 12.419125 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%