pyrimidine-4,6-dicarbaldehyde

• ChemBase ID: 803716
• Molecular Formular: C6H4N2O2
• Molecular Mass: 136.10816
• Monoisotopic Mass: 136.02727738
• SMILES: c1c(ncnc1C=O)C=O
• Canonical SMILES: O=Cc1ncnc(c1)C=O
• InChI: InChI=1S/C6H4N2O2/c9-2-5-1-6(3-10)8-4-7-5/h1-4H
• InChIKey: PGWZFOMWBKJPRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-4,6-dicarbaldehyde
• IUPAC Traditional name: pyrimidine-4,6-dicarbaldehyde
• Synonyms: 4,6-PYRIMIDINEDICARBOXALDEHYDE

Database IDs

• CAS Number: 78213-69-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8238263
• LogD (pH = 7.4): 0.8238264
• Log P: 0.8238264
• Molar Refractivity: 35.1199 cm^3
• Polarizability: 12.418902 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%