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

• ChemBase ID: 270540
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: c1(c(C=O)cncc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccncc1C=O
• InChI: InChI=1S/C13H11NO2/c1-16-12-4-2-10(3-5-12)13-6-7-14-8-11(13)9-15/h2-9H,1H3
• InChIKey: GKHCTJINMOUECD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 4-(4-methoxyphenyl)pyridine-3-carbaldehyde
• Synonyms: 4-(4-methoxyphenyl)pyridine-3-carbaldehyde

Database IDs

• MDL Number: MFCD01310826
• PubChem SID: 164326450
• PubChem CID: 11031182

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9331228
• LogD (pH = 7.4): 1.9573104
• Log P: 1.9576298
• Molar Refractivity: 62.0845 cm^3
• Polarizability: 24.814283 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.477

Product Information

• Purity: 95%