1-[(3,4-dichlorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carbaldehyde

• ChemBase ID: 43401
• Molecular Formular: C13H9Cl2NO2
• Molecular Mass: 282.12206
• Monoisotopic Mass: 281.00103389
• SMILES: n1(c(=O)ccc(c1)C=O)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=Cc1ccc(=O)n(c1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H9Cl2NO2/c14-11-3-1-9(5-12(11)15)6-16-7-10(8-17)2-4-13(16)18/h1-5,7-8H,6H2
• InChIKey: UBIPULBVTDJCSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dichlorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carbaldehyde
• IUPAC Traditional name: 1-[(3,4-dichlorophenyl)methyl]-6-oxopyridine-3-carbaldehyde
• Synonyms: 1-(3,4-Dichlorobenzyl)-1,6-dihydro-6-oxopyridine-3-carboxaldehyde; 1-(3,4-Dichlorobenzyl)-6-oxo-1,6-dihydro-3-pyridinecarbaldehyde

Database IDs

• MDL Number: MFCD09817435
• PubChem SID: 162048164
• PubChem CID: 24213831

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.449538
• LogD (pH = 7.4): 2.449538
• Log P: 2.449538
• Molar Refractivity: 72.238 cm^3
• Polarizability: 27.102133 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146 °C; 144-146°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%