5-(benzyloxy)pyridine-2-carbaldehyde

• ChemBase ID: 802118
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: n1c(ccc(c1)OCc1ccccc1)C=O
• Canonical SMILES: O=Cc1ccc(cn1)OCc1ccccc1
• InChI: InChI=1S/C13H11NO2/c15-9-12-6-7-13(8-14-12)16-10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: DBGGDAAQLLDHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)pyridine-2-carbaldehyde
• IUPAC Traditional name: 5-(benzyloxy)pyridine-2-carbaldehyde
• Synonyms: 5-(BENZYLOXY)PYRIDINE-2-CARBALDEHYDE

Database IDs

• CAS Number: 59781-08-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.708145
• LogD (pH = 7.4): 2.7094047
• Log P: 2.7094207
• Molar Refractivity: 61.1757 cm^3
• Polarizability: 23.437084 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%