2-methoxypyrimidine-4,6-diol

• ChemBase ID: 70427
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: c1(nc(cc(n1)O)O)OC
• Canonical SMILES: COc1nc(O)cc(n1)O
• InChI: InChI=1S/C5H6N2O3/c1-10-5-6-3(8)2-4(9)7-5/h2H,1H3,(H2,6,7,8,9)
• InChIKey: INZGPQPOYOLJOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxypyrimidine-4,6-diol
• IUPAC Traditional name: 2-methoxypyrimidine-4,6-diol
• Synonyms: 2-Methoxypyrimidine-4,6-diol

Database IDs

• CAS Number: 1758-98-1
• MDL Number: MFCD00209660
• PubChem SID: 162036146
• PubChem CID: 13754312

CALCULATED PROPERTIES

• Acid pKa: 11.725939
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.152634
• LogD (pH = 7.4): 1.1526144
• Log P: 1.1526346
• Molar Refractivity: 33.7203 cm^3
• Polarizability: 12.424148 Å^3
• Polar Surface Area: 75.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%