[2-(hydroxymethyl)-6-methoxypyrimidin-4-yl]methanol

• ChemBase ID: 796304
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: c1c(nc(nc1OC)CO)CO
• Canonical SMILES: COc1cc(CO)nc(n1)CO
• InChI: InChI=1S/C7H10N2O3/c1-12-7-2-5(3-10)8-6(4-11)9-7/h2,10-11H,3-4H2,1H3
• InChIKey: BDHPAXSEMROEHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(hydroxymethyl)-6-methoxypyrimidin-4-yl]methanol
• IUPAC Traditional name: [2-(hydroxymethyl)-6-methoxypyrimidin-4-yl]methanol
• Synonyms: (6-MethoxypyriMidine-2,4-diyl)diMethanol

Database IDs

• CAS Number: 1333222-16-4

CALCULATED PROPERTIES

• Acid pKa: 13.35302
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.41935673
• LogD (pH = 7.4): -0.41915935
• Log P: -0.41915634
• Molar Refractivity: 42.1193 cm^3
• Polarizability: 16.063135 Å^3
• Polar Surface Area: 75.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%