6-(3-ethoxyphenyl)pyridine-3-carbaldehyde

• ChemBase ID: 812152
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: n1cc(ccc1c1cc(ccc1)OCC)C=O
• Canonical SMILES: CCOc1cccc(c1)c1ccc(cn1)C=O
• InChI: InChI=1S/C14H13NO2/c1-2-17-13-5-3-4-12(8-13)14-7-6-11(10-16)9-15-14/h3-10H,2H2,1H3
• InChIKey: WUBKGEKCDBIVSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-ethoxyphenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(3-ethoxyphenyl)pyridine-3-carbaldehyde
• Synonyms: 6-(3-ETHOXY-PHENYL)-PYRIDINE-3-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6983438
• LogD (pH = 7.4): 2.7002635
• Log P: 2.700288
• Molar Refractivity: 66.4611 cm^3
• Polarizability: 26.66452 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%