3-ethoxy-4-(pyridin-3-ylmethoxy)benzaldehyde

• ChemBase ID: 260832
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: c1(c(OCc2cnccc2)ccc(c1)C=O)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCc1cccnc1
• InChI: InChI=1S/C15H15NO3/c1-2-18-15-8-12(10-17)5-6-14(15)19-11-13-4-3-7-16-9-13/h3-10H,2,11H2,1H3
• InChIKey: JDGIAAVQBFGFTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-(pyridin-3-ylmethoxy)benzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-(pyridin-3-ylmethoxy)benzaldehyde
• Synonyms: 3-ethoxy-4-(pyridin-3-ylmethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD08443586
• PubChem SID: 164316742
• PubChem CID: 16770274

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1742778
• LogD (pH = 7.4): 2.233195
• Log P: 2.2340143
• Molar Refractivity: 72.7727 cm^3
• Polarizability: 27.788843 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 2.094

Product Information

• Purity: 95%