6-(3-methylphenyl)pyridine-2-carbaldehyde

• ChemBase ID: 811472
• Molecular Formular: C13H11NO
• Molecular Mass: 197.23254
• Monoisotopic Mass: 197.08406398
• SMILES: n1c(cccc1c1cc(ccc1)C)C=O
• Canonical SMILES: O=Cc1cccc(n1)c1cccc(c1)C
• InChI: InChI=1S/C13H11NO/c1-10-4-2-5-11(8-10)13-7-3-6-12(9-15)14-13/h2-9H,1H3
• InChIKey: DGAKVSSYNSPOJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-methylphenyl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 6-(3-methylphenyl)pyridine-2-carbaldehyde
• Synonyms: 6-(3-METHYLPHENYL)PYRIDINE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6881053
• LogD (pH = 7.4): 3.6891031
• Log P: 3.689116
• Molar Refractivity: 59.9053 cm^3
• Polarizability: 24.114365 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%