2-chloropyrimidine-4,6-dicarbaldehyde

• ChemBase ID: 803718
• Molecular Formular: C6H3ClN2O2
• Molecular Mass: 170.55322
• Monoisotopic Mass: 169.98830503
• SMILES: c1c(nc(nc1C=O)Cl)C=O
• Canonical SMILES: O=Cc1cc(C=O)nc(n1)Cl
• InChI: InChI=1S/C6H3ClN2O2/c7-6-8-4(2-10)1-5(3-11)9-6/h1-3H
• InChIKey: SQEHJJPWFYSQCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyrimidine-4,6-dicarbaldehyde
• IUPAC Traditional name: 2-chloropyrimidine-4,6-dicarbaldehyde
• Synonyms: 2-CHLOROPYRIMIDINE-4,6-DICARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7323767
• LogD (pH = 7.4): 1.7323767
• Log P: 1.7323767
• Molar Refractivity: 40.6185 cm^3
• Polarizability: 14.505353 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%