6-(chloromethyl)-2-[5-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-ol

• ChemBase ID: 96680
• Molecular Formular: C11H7ClF3N3O
• Molecular Mass: 289.6409896
• Monoisotopic Mass: 289.0229742
• SMILES: n1c(cc(nc1c1ncc(cc1)C(F)(F)F)CCl)O
• Canonical SMILES: ClCc1cc(O)nc(n1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C11H7ClF3N3O/c12-4-7-3-9(19)18-10(17-7)8-2-1-6(5-16-8)11(13,14)15/h1-3,5H,4H2,(H,17,18,19)
• InChIKey: RBPFHIXTJDYDKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)-2-[5-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-ol
• IUPAC Traditional name: 6-(chloromethyl)-2-[5-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-ol
• Synonyms: 6-(chloromethyl)-2-[5-(trifluoromethyl)-2-pyridyl]pyrimidin-4-ol

Database IDs

• CAS Number: 266679-42-9
• MDL Number: MFCD00663544
• PubChem SID: 162083329
• PubChem CID: 2781902

CALCULATED PROPERTIES

• Acid pKa: 11.605272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5545616
• LogD (pH = 7.4): 3.5545387
• Log P: 3.5545652
• Molar Refractivity: 73.2173 cm^3
• Polarizability: 23.488083 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%