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

• ChemBase ID: 812149
• Molecular Formular: C14H13NO
• Molecular Mass: 211.25912
• Monoisotopic Mass: 211.09971404
• SMILES: n1cc(ccc1c1ccc(cc1)CC)C=O
• Canonical SMILES: CCc1ccc(cc1)c1ccc(cn1)C=O
• InChI: InChI=1S/C14H13NO/c1-2-11-3-6-13(7-4-11)14-8-5-12(10-16)9-15-14/h3-10H,2H2,1H3
• InChIKey: YDMGLUSINOAMJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-ethylphenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(4-ethylphenyl)pyridine-3-carbaldehyde
• Synonyms: 6-(4-ETHYL-PHENYL)-PYRIDINE-3-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4563751
• LogD (pH = 7.4): 3.4591064
• Log P: 3.4591415
• Molar Refractivity: 64.8915 cm^3
• Polarizability: 25.955137 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%