5-chloro-1-[(4-chlorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carbaldehyde

• ChemBase ID: 43117
• Molecular Formular: C13H9Cl2NO2
• Molecular Mass: 282.12206
• Monoisotopic Mass: 281.00103389
• SMILES: n1(c(=O)c(cc(c1)C=O)Cl)Cc1ccc(Cl)cc1
• Canonical SMILES: O=Cc1cn(Cc2ccc(cc2)Cl)c(=O)c(c1)Cl
• InChI: InChI=1S/C13H9Cl2NO2/c14-11-3-1-9(2-4-11)6-16-7-10(8-17)5-12(15)13(16)18/h1-5,7-8H,6H2
• InChIKey: AJPHHRSXCDWZDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-[(4-chlorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carbaldehyde
• IUPAC Traditional name: 5-chloro-1-[(4-chlorophenyl)methyl]-6-oxopyridine-3-carbaldehyde
• Synonyms: 5-Chloro-1-(4-chlorobenzyl)-6-oxo-1,6-dihydro-3-pyridinecarbaldehyde

Database IDs

• MDL Number: MFCD10758059
• PubChem SID: 162047880
• PubChem CID: 25918944

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.506279
• LogD (pH = 7.4): 2.506279
• Log P: 2.506279
• Molar Refractivity: 72.2245 cm^3
• Polarizability: 27.045141 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%