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

• ChemBase ID: 43758
• Molecular Formular: C14H12ClNO2
• Molecular Mass: 261.70358
• Monoisotopic Mass: 261.05565631
• SMILES: n1(c(=O)c(cc(c1)C=O)Cl)Cc1ccc(cc1)C
• Canonical SMILES: O=Cc1cn(Cc2ccc(cc2)C)c(=O)c(c1)Cl
• InChI: InChI=1S/C14H12ClNO2/c1-10-2-4-11(5-3-10)7-16-8-12(9-17)6-13(15)14(16)18/h2-6,8-9H,7H2,1H3
• InChIKey: IAFMYXVWWUEOSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11100230
• PubChem SID: 162048521
• PubChem CID: 30772108

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4156559
• LogD (pH = 7.4): 2.4156559
• Log P: 2.4156559
• Molar Refractivity: 72.4609 cm^3
• Polarizability: 26.897305 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114 °C; 112-114°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%