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

• ChemBase ID: 40967
• Molecular Formular: C10H6F3N3O
• Molecular Mass: 241.1693496
• Monoisotopic Mass: 241.04629649
• SMILES: c1cccnc1c1nc(cc(n1)C(F)(F)F)O
• Canonical SMILES: Oc1nc(nc(c1)C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C10H6F3N3O/c11-10(12,13)7-5-8(17)16-9(15-7)6-3-1-2-4-14-6/h1-5H,(H,15,16,17)
• InChIKey: RZQQQWUVWWVDCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 338404-77-6
• MDL Number: MFCD00139776
• PubChem SID: 162045730
• PubChem CID: 2775101

CALCULATED PROPERTIES

• Acid pKa: 11.267007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1637335
• LogD (pH = 7.4): 3.163712
• Log P: 3.1637697
• Molar Refractivity: 63.5006 cm^3
• Polarizability: 19.752148 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 138 °C; 137-138°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 97%