6-hydroxypyrimidine-4-carbaldehyde

• ChemBase ID: 803732
• Molecular Formular: C5H4N2O2
• Molecular Mass: 124.09746
• Monoisotopic Mass: 124.02727738
• SMILES: c1c(ncnc1O)C=O
• Canonical SMILES: Oc1cc(C=O)ncn1
• InChI: InChI=1S/C5H4N2O2/c8-2-4-1-5(9)7-3-6-4/h1-3H,(H,6,7,9)
• InChIKey: NHCWPYTVOAKGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxypyrimidine-4-carbaldehyde
• IUPAC Traditional name: 6-hydroxypyrimidine-4-carbaldehyde
• Synonyms: 6-HYDROXYPYRIMIDINE-4-CARBALDEHYDE

Database IDs

• CAS Number: 98136-87-9

CALCULATED PROPERTIES

• Acid pKa: 11.338863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72767
• LogD (pH = 7.4): 0.7276238
• Log P: 0.7276731
• Molar Refractivity: 31.2155 cm^3
• Polarizability: 11.134597 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%