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

• ChemBase ID: 254219
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(c(OCc2ccncc2)ccc(c1)C=O)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCc1ccncc1
• InChI: InChI=1S/C14H13NO3/c1-17-14-8-12(9-16)2-3-13(14)18-10-11-4-6-15-7-5-11/h2-9H,10H2,1H3
• InChIKey: JSFYMQUBZVFHHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01963557
• PubChem SID: 164310129
• PubChem CID: 759793

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7729338
• LogD (pH = 7.4): 1.875678
• Log P: 1.8772063
• Molar Refractivity: 68.0241 cm^3
• Polarizability: 25.948519 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.721

Product Information

• Purity: 95%