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

• ChemBase ID: 43564
• Molecular Formular: C14H12BrNO2
• Molecular Mass: 306.15458
• Monoisotopic Mass: 305.00514063
• SMILES: n1(c(=O)c(cc(c1)C=O)Br)Cc1ccc(cc1)C
• Canonical SMILES: O=Cc1cn(Cc2ccc(cc2)C)c(=O)c(c1)Br
• InChI: InChI=1S/C14H12BrNO2/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: INPBOLWUAJEPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09817447
• PubChem SID: 162048327
• PubChem CID: 24213847

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5803638
• LogD (pH = 7.4): 2.5803638
• Log P: 2.5803638
• Molar Refractivity: 75.2789 cm^3
• Polarizability: 27.756575 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >95%