4-(pyridin-3-ylmethoxy)benzaldehyde

• ChemBase ID: 115329
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: n1cc(COc2ccc(C=O)cc2)ccc1
• Canonical SMILES: O=Cc1ccc(cc1)OCc1cccnc1
• InChI: InChI=1S/C13H11NO2/c15-9-11-3-5-13(6-4-11)16-10-12-2-1-7-14-8-12/h1-9H,10H2
• InChIKey: OZLAHUVAOGTVKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 118001-72-2
• MDL Number: MFCD03069519
• PubChem SID: 162099966
• PubChem CID: 819480

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9751395
• LogD (pH = 7.4): 2.0340583
• Log P: 2.0348775
• Molar Refractivity: 61.5609 cm^3
• Polarizability: 23.42779 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Partition Coefficient: 2.344
• Hydrophobicity(logP): 2.05

Product Information

• Purity: 95%; 95+%