4-propoxy-2-(pyridin-2-ylmethoxy)benzaldehyde

• ChemBase ID: 279676
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: c1(c(ccc(c1)OCCC)C=O)OCc1ncccc1
• Canonical SMILES: CCCOc1ccc(c(c1)OCc1ccccn1)C=O
• InChI: InChI=1S/C16H17NO3/c1-2-9-19-15-7-6-13(11-18)16(10-15)20-12-14-5-3-4-8-17-14/h3-8,10-11H,2,9,12H2,1H3
• InChIKey: DHQFOVLZQHGMSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propoxy-2-(pyridin-2-ylmethoxy)benzaldehyde
• IUPAC Traditional name: 4-propoxy-2-(pyridin-2-ylmethoxy)benzaldehyde
• Synonyms: 4-propoxy-2-(pyridin-2-ylmethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD08444758
• PubChem SID: 164335586
• PubChem CID: 16228196

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.8301344
• LogD (pH = 7.4): 2.8379085
• Log P: 2.8380086
• Molar Refractivity: 76.7745 cm^3
• Polarizability: 29.631205 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.129

Product Information

• Purity: 95%