2-(pyridin-3-yl)-6-(trifluoromethyl)pyrimidin-4-ol

• ChemBase ID: 100910
• Molecular Formular: C10H6F3N3O
• Molecular Mass: 241.1693496
• Monoisotopic Mass: 241.04629649
• SMILES: n1c(nc(cc1C(F)(F)F)O)c1cnccc1
• Canonical SMILES: Oc1nc(nc(c1)C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C10H6F3N3O/c11-10(12,13)7-4-8(17)16-9(15-7)6-2-1-3-14-5-6/h1-5H,(H,15,16,17)
• InChIKey: AXOWDDVEWIYBFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-6-(trifluoromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-(pyridin-3-yl)-6-(trifluoromethyl)pyrimidin-4-ol
• Synonyms: 4-Hydroxy-2-(pyrid-3-yl)-6-trifluoromethylpyrimidine; 2-(pyridin-3-yl)-6-(trifluoromethyl)pyrimidin-4-ol

Database IDs

• MDL Number: MFCD00140055
• PubChem SID: 162087828
• PubChem CID: 1485976

CALCULATED PROPERTIES

• Acid pKa: 11.409446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.768522
• LogD (pH = 7.4): 2.7765114
• Log P: 2.7766566
• Molar Refractivity: 63.8726 cm^3
• Polarizability: 19.746227 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277 - 279°C
• Hydrophobicity(logP): 0.721

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%