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

• ChemBase ID: 31767
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(OCc2cnccc2)c(ccc(c1)C=O)OC
• Canonical SMILES: O=Cc1ccc(c(c1)OCc1cccnc1)OC
• InChI: InChI=1S/C14H13NO3/c1-17-13-5-4-11(9-16)7-14(13)18-10-12-3-2-6-15-8-12/h2-9H,10H2,1H3
• InChIKey: PTCKCSITOQANNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08442696
• PubChem SID: 160995074
• PubChem CID: 16769501

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 1.8174697
• LogD (pH = 7.4): 1.8763871
• Log P: 1.8772063
• Molar Refractivity: 68.0241 cm^3
• Polarizability: 25.948835 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.565

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%