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

• ChemBase ID: 812140
• Molecular Formular: C13H11NO
• Molecular Mass: 197.23254
• Monoisotopic Mass: 197.08406398
• SMILES: n1cc(ccc1c1cc(ccc1)C)C=O
• Canonical SMILES: O=Cc1ccc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C13H11NO/c1-10-3-2-4-12(7-10)13-6-5-11(9-15)8-14-13/h2-9H,1H3
• InChIKey: DMSABNWBJZHEIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-methylphenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(3-methylphenyl)pyridine-3-carbaldehyde
• Synonyms: 6-(3-METHYLPHENYL)PYRIDINE-3-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0121722
• LogD (pH = 7.4): 3.0145426
• Log P: 3.0145729
• Molar Refractivity: 60.2905 cm^3
• Polarizability: 24.109894 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%