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

• ChemBase ID: 65983
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: n1c(c2ccc(cc2)OC)ccc(c1)C=O
• Canonical SMILES: COc1ccc(cc1)c1ccc(cn1)C=O
• InChI: InChI=1S/C13H11NO2/c1-16-12-5-3-11(4-6-12)13-7-2-10(9-15)8-14-13/h2-9H,1H3
• InChIKey: YZDVCIURBAJHKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxyphenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(4-methoxyphenyl)pyridine-3-carbaldehyde
• Synonyms: 6-(4-Methoxyphenyl)pyridine-3-carbaldehyde; 6-(4-METHOXYPHENYL)NICOTINALDEHYDE

Database IDs

• MDL Number: MFCD04115433
• PubChem SID: 162031722
• PubChem CID: 24729742

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3404138
• LogD (pH = 7.4): 2.3434415
• Log P: 2.34348
• Molar Refractivity: 61.7125 cm^3
• Polarizability: 24.815258 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118 °C; 116-118°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >99%; 98%