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

• ChemBase ID: 812131
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: n1cc(ccc1c1c(cccc1)OC)C=O
• Canonical SMILES: COc1ccccc1c1ccc(cn1)C=O
• InChI: InChI=1S/C13H11NO2/c1-16-13-5-3-2-4-11(13)12-7-6-10(9-15)8-14-12/h2-9H,1H3
• InChIKey: ILBFQMDDFXVMSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methoxyphenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(2-methoxyphenyl)pyridine-3-carbaldehyde
• Synonyms: 6-(2-METHOXY-PHENYL)-PYRIDINE-3-CARBALDEHYDE

Database IDs

• CAS Number: 898405-24-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3430414
• LogD (pH = 7.4): 2.3434746
• Log P: 2.34348
• Molar Refractivity: 61.7125 cm^3
• Polarizability: 24.821678 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%