5-fluoro-6-methylpyrimidin-4-ol hydrochloride

• ChemBase ID: 292821
• Molecular Formular: C5H6ClFN2O
• Molecular Mass: 164.5653432
• Monoisotopic Mass: 164.01526872
• SMILES: Cl.Cc1ncnc(O)c1F
• Canonical SMILES: Fc1c(C)ncnc1O.Cl
• InChI: InChI=1S/C5H5FN2O.ClH/c1-3-4(6)5(9)8-2-7-3;/h2H,1H3,(H,7,8,9);1H
• InChIKey: ZWZJDGAMMFBXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-6-methylpyrimidin-4-ol hydrochloride
• IUPAC Traditional name: 5-fluoro-6-methylpyrimidin-4-ol hydrochloride
• Synonyms: 5-Fluoro-6-methylpyrimidin-4-ol hydrochloride

Database IDs

• CAS Number: 2145-55-3
• PubChem SID: 180678352
• PubChem CID: 70700972

CALCULATED PROPERTIES

• Acid pKa: 11.182359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61469644
• LogD (pH = 7.4): 0.6146292
• Log P: 0.6146998
• Molar Refractivity: 29.8246 cm^3
• Polarizability: 10.7323475 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%