2-(hydroxymethyl)-6-methylpyrimidine-4-carbaldehyde

• ChemBase ID: 803670
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1c(nc(nc1C)CO)C=O
• Canonical SMILES: OCc1nc(C=O)cc(n1)C
• InChI: InChI=1S/C7H8N2O2/c1-5-2-6(3-10)9-7(4-11)8-5/h2-3,11H,4H2,1H3
• InChIKey: HROAEVQHMNWORZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-6-methylpyrimidine-4-carbaldehyde
• IUPAC Traditional name: 2-(hydroxymethyl)-6-methylpyrimidine-4-carbaldehyde
• Synonyms: 2-(HYDROXYMETHYL)-6-METHYLPYRIMIDINE-4-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 13.507914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43520224
• LogD (pH = 7.4): 0.43520764
• Log P: 0.43520805
• Molar Refractivity: 39.8392 cm^3
• Polarizability: 14.712839 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%