2,6-dichloropyrimidine-4-carbaldehyde

• ChemBase ID: 803666
• Molecular Formular: C5H2Cl2N2O
• Molecular Mass: 176.98818
• Monoisotopic Mass: 175.95441805
• SMILES: c1c(nc(nc1Cl)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)nc(n1)Cl
• InChI: InChI=1S/C5H2Cl2N2O/c6-4-1-3(2-10)8-5(7)9-4/h1-2H
• InChIKey: IZJDEVPDYGNMDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloropyrimidine-4-carbaldehyde
• IUPAC Traditional name: 2,6-dichloropyrimidine-4-carbaldehyde
• Synonyms: 2,6-DICHLOROPYRIMIDINE-4-CARBALDEHYDE

Database IDs

• CAS Number: 933746-24-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.169553
• LogD (pH = 7.4): 2.169553
• Log P: 2.169553
• Molar Refractivity: 40.2858 cm^3
• Polarizability: 14.573414 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%