2-(chloromethyl)pyrimidin-4-ol

• ChemBase ID: 803880
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: c1c(nc(nc1)CCl)O
• Canonical SMILES: Oc1ccnc(n1)CCl
• InChI: InChI=1S/C5H5ClN2O/c6-3-4-7-2-1-5(9)8-4/h1-2H,3H2,(H,7,8,9)
• InChIKey: UHPUYOIOPLNWKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-(chloromethyl)pyrimidin-4-ol
• Synonyms: 2-(CHLOROMETHYL)PYRIMIDIN-4-OL

Database IDs

• CAS Number: 944905-88-8

CALCULATED PROPERTIES

• Acid pKa: 11.703969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4788262
• LogD (pH = 7.4): 1.4788069
• Log P: 1.4788278
• Molar Refractivity: 34.3943 cm^3
• Polarizability: 12.900176 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%