4-(pyridin-4-ylmethoxy)benzaldehyde

• ChemBase ID: 256529
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: n1ccc(COc2ccc(C=O)cc2)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCc1ccncc1
• InChI: InChI=1S/C13H11NO2/c15-9-11-1-3-13(4-2-11)16-10-12-5-7-14-8-6-12/h1-9H,10H2
• InChIKey: NJWQYDUYMAMRAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444878
• PubChem SID: 164312439
• PubChem CID: 14042780

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9306047
• LogD (pH = 7.4): 2.0333493
• Log P: 2.0348775
• Molar Refractivity: 61.5609 cm^3
• Polarizability: 23.427458 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 2.05

Product Information

• Purity: 95%