5-ethylpyrimidin-4-ol

• ChemBase ID: 795678
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: c1(c(ncnc1)O)CC
• Canonical SMILES: CCc1cncnc1O
• InChI: InChI=1S/C6H8N2O/c1-2-5-3-7-4-8-6(5)9/h3-4H,2H2,1H3,(H,7,8,9)
• InChIKey: BPNCSGUMGMVACS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethylpyrimidin-4-ol
• IUPAC Traditional name: 5-ethylpyrimidin-4-ol
• Synonyms: 5-EthylpyriMidin-4-ol

Database IDs

• CAS Number: 25198-98-5

CALCULATED PROPERTIES

• Acid pKa: 12.755856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2986132
• LogD (pH = 7.4): 1.2986158
• Log P: 1.2986177
• Molar Refractivity: 34.6589 cm^3
• Polarizability: 12.763633 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%