2-(hydroxymethyl)pyrimidine-4-carbaldehyde

• ChemBase ID: 803674
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1c(nc(nc1)CO)C=O
• Canonical SMILES: OCc1nccc(n1)C=O
• InChI: InChI=1S/C6H6N2O2/c9-3-5-1-2-7-6(4-10)8-5/h1-3,10H,4H2
• InChIKey: MSZZEGPKWMFSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)pyrimidine-4-carbaldehyde
• IUPAC Traditional name: 2-(hydroxymethyl)pyrimidine-4-carbaldehyde
• Synonyms: 2-(HYDROXYMETHYL)PYRIMIDINE-4-CARBALDEHYDE

Database IDs

• CAS Number: 944900-47-4

CALCULATED PROPERTIES

• Acid pKa: 13.494221
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23447944
• LogD (pH = 7.4): 0.23447984
• Log P: 0.2344802
• Molar Refractivity: 35.2477 cm^3
• Polarizability: 12.962119 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%