6-hydroxy-2-methylpyrimidine-4-carbaldehyde

• ChemBase ID: 803733
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1c(nc(nc1O)C)C=O
• Canonical SMILES: O=Cc1cc(O)nc(n1)C
• InChI: InChI=1S/C6H6N2O2/c1-4-7-5(3-9)2-6(10)8-4/h2-3H,1H3,(H,7,8,10)
• InChIKey: KNRWKJUMBUUGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 11.618407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3838421
• LogD (pH = 7.4): 1.3838279
• Log P: 1.3838537
• Molar Refractivity: 35.8399 cm^3
• Polarizability: 12.881836 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%