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

• ChemBase ID: 43554
• Molecular Formular: C13H8BrCl2NO2
• Molecular Mass: 361.01812
• Monoisotopic Mass: 358.91154586
• SMILES: n1(c(=O)c(cc(c1)C=O)Br)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=Cc1cn(Cc2ccc(c(c2)Cl)Cl)c(=O)c(c1)Br
• InChI: InChI=1S/C13H8BrCl2NO2/c14-10-3-9(7-18)6-17(13(10)19)5-8-1-2-11(15)12(16)4-8/h1-4,6-7H,5H2
• InChIKey: OUEXHZCYXOKZAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-[(3,4-dichlorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carbaldehyde
• IUPAC Traditional name: 5-bromo-1-[(3,4-dichlorophenyl)methyl]-6-oxopyridine-3-carbaldehyde
• Synonyms: 5-Bromo-1-(3,4-dichlorobenzyl)-1,6-dihydro-6-oxopyridine-3-carboxaldehyde; 5-Bromo-1-(3,4-dichlorobenzyl)-6-oxo-1,6-dihydro-3-pyridinecarbaldehyde

Database IDs

• MDL Number: MFCD09817441
• PubChem SID: 162048317
• PubChem CID: 24213842

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2750316
• LogD (pH = 7.4): 3.2750316
• Log P: 3.2750316
• Molar Refractivity: 79.8473 cm^3
• Polarizability: 29.959639 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135 °C; 133-135°C

Safety Information

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

Product Information

• Purity: >95%