2-ethylpyrimidine-4,6-diol

• ChemBase ID: 294424
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: CCc1nc(O)cc(O)n1
• Canonical SMILES: CCc1nc(O)cc(n1)O
• InChI: InChI=1S/C6H8N2O2/c1-2-4-7-5(9)3-6(10)8-4/h3H,2H2,1H3,(H2,7,8,9,10)
• InChIKey: CBXPKEZRCKCOID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylpyrimidine-4,6-diol
• IUPAC Traditional name: 2-ethylpyrimidine-4,6-diol
• Synonyms: 2-Ethyl-4,6-dihydroxypyrimidine

Database IDs

• CAS Number: 3709-98-6
• PubChem SID: 180679955
• PubChem CID: 520836

CALCULATED PROPERTIES

• Acid pKa: 11.813562
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8975409
• LogD (pH = 7.4): 1.8975254
• Log P: 1.8975418
• Molar Refractivity: 36.5624 cm^3
• Polarizability: 13.416232 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%