5-methoxy-2-(pyridin-3-ylmethoxy)benzaldehyde

• ChemBase ID: 279678
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(c(OCc2cnccc2)ccc(c1)OC)C=O
• Canonical SMILES: O=Cc1cc(OC)ccc1OCc1cccnc1
• InChI: InChI=1S/C14H13NO3/c1-17-13-4-5-14(12(7-13)9-16)18-10-11-3-2-6-15-8-11/h2-9H,10H2,1H3
• InChIKey: GXQNKVDAAINMNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-(pyridin-3-ylmethoxy)benzaldehyde
• IUPAC Traditional name: 5-methoxy-2-(pyridin-3-ylmethoxy)benzaldehyde
• Synonyms: 5-methoxy-2-(pyridin-3-ylmethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD08444760
• PubChem SID: 164335588
• PubChem CID: 16228199

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8174685
• LogD (pH = 7.4): 1.8763871
• Log P: 1.8772063
• Molar Refractivity: 68.0241 cm^3
• Polarizability: 25.948961 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.071

Product Information

• Purity: 95%