6-(4-methylphenyl)pyridine-3-carbaldehyde

• ChemBase ID: 812141
• Molecular Formular: C13H11NO
• Molecular Mass: 197.23254
• Monoisotopic Mass: 197.08406398
• SMILES: c1c(cnc(c1)c1ccc(cc1)C)C=O
• Canonical SMILES: O=Cc1ccc(nc1)c1ccc(cc1)C
• InChI: InChI=1S/C13H11NO/c1-10-2-5-12(6-3-10)13-7-4-11(9-15)8-14-13/h2-9H,1H3
• InChIKey: ZSVVMWZYAQKWKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methylphenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(4-methylphenyl)pyridine-3-carbaldehyde
• Synonyms: 6-(4-METHYLPHENYL)NICOTINALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0117712
• LogD (pH = 7.4): 3.0145373
• Log P: 3.0145729
• Molar Refractivity: 60.2905 cm^3
• Polarizability: 24.108868 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%