5-(hydroxymethyl)pyrimidin-2-ol

• ChemBase ID: 815577
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: c1(cnc(nc1)O)CO
• Canonical SMILES: OCc1cnc(nc1)O
• InChI: InChI=1S/C5H6N2O2/c8-3-4-1-6-5(9)7-2-4/h1-2,8H,3H2,(H,6,7,9)
• InChIKey: JKRYZBBLIMKDDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)pyrimidin-2-ol
• IUPAC Traditional name: 5-(hydroxymethyl)pyrimidin-2-ol
• Synonyms: 5-(hydroxymethyl)pyrimidin-2-ol

Database IDs

• CAS Number: 69849-31-6

CALCULATED PROPERTIES

• Acid pKa: 12.949818
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34239367
• LogD (pH = 7.4): -0.34239483
• Log P: -0.3423936
• Molar Refractivity: 31.4651 cm^3
• Polarizability: 11.679763 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%