2-hydroxy-6-methylpyrimidine-4-carbaldehyde

• ChemBase ID: 803669
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1c(nc(nc1C)O)C=O
• Canonical SMILES: O=Cc1cc(C)nc(n1)O
• InChI: InChI=1S/C6H6N2O2/c1-4-2-5(3-9)8-6(10)7-4/h2-3H,1H3,(H,7,8,10)
• InChIKey: SMTKZEHOSBPNRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-methylpyrimidine-4-carbaldehyde
• IUPAC Traditional name: 2-hydroxy-6-methylpyrimidine-4-carbaldehyde
• Synonyms: 2-HYDROXY-6-METHYLPYRIMIDINE-4-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 12.8134775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9433717
• LogD (pH = 7.4): 0.9433701
• Log P: 0.9433718
• Molar Refractivity: 35.4395 cm^3
• Polarizability: 12.886207 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%