6-(chloromethyl)pyrimidin-4-ol

• ChemBase ID: 803777
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: c1c(ncnc1CCl)O
• Canonical SMILES: Oc1cc(CCl)ncn1
• InChI: InChI=1S/C5H5ClN2O/c6-2-4-1-5(9)8-3-7-4/h1,3H,2H2,(H,7,8,9)
• InChIKey: OPIOOXDZVDOAAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-(chloromethyl)pyrimidin-4-ol
• Synonyms: 6-(CHLOROMETHYL)PYRIMIDIN-4-OL

CALCULATED PROPERTIES

• Acid pKa: 11.682799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0093399
• LogD (pH = 7.4): 1.0093193
• Log P: 1.0093416
• Molar Refractivity: 34.3614 cm^3
• Polarizability: 12.898695 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%