6-(benzyloxy)pyridine-3-carbaldehyde

• ChemBase ID: 802199
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: c1c(cnc(c1)OCc1ccccc1)C=O
• Canonical SMILES: O=Cc1ccc(nc1)OCc1ccccc1
• InChI: InChI=1S/C13H11NO2/c15-9-12-6-7-13(14-8-12)16-10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: BBTGUOBUBJNAGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(benzyloxy)pyridine-3-carbaldehyde
• Synonyms: 6-(BENZYLOXY)NICOTINALDEHYDE

Database IDs

• CAS Number: 635712-99-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6292872
• LogD (pH = 7.4): 2.6293344
• Log P: 2.6293352
• Molar Refractivity: 61.8744 cm^3
• Polarizability: 23.435154 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%