5-methoxypyrimidine-4,6-diol

• ChemBase ID: 87513
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: n1cnc(c(c1O)OC)O
• Canonical SMILES: COc1c(O)ncnc1O
• InChI: InChI=1S/C5H6N2O3/c1-10-3-4(8)6-2-7-5(3)9/h2H,1H3,(H2,6,7,8,9)
• InChIKey: JSEPQQUEVRZWST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxypyrimidine-4,6-diol
• IUPAC Traditional name: 5-methoxypyrimidine-4,6-diol
• Synonyms: 4,6-Dihydroxy-5-methoxypyrimidine

Database IDs

• CAS Number: 5193-84-0
• MDL Number: MFCD07368271
• PubChem SID: 162074553
• PubChem CID: 14960368

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.97448
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.47384837
• LogD (pH = 7.4): 0.47384748
• Log P: 0.4738486
• Molar Refractivity: 33.7743 cm^3
• Polarizability: 12.421694 Å^3
• Polar Surface Area: 75.47 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• Storage Warning: Irritant