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

• ChemBase ID: 279933
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(OCc2ncccc2)c(C=O)cccc1OC
• Canonical SMILES: COc1cccc(c1OCc1ccccn1)C=O
• InChI: InChI=1S/C14H13NO3/c1-17-13-7-4-5-11(9-16)14(13)18-10-12-6-2-3-8-15-12/h2-9H,10H2,1H3
• InChIKey: JCSSFZVCUCKUPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445090
• PubChem SID: 164335843
• PubChem CID: 16228509

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.950805
• LogD (pH = 7.4): 1.9585781
• Log P: 1.9586782
• Molar Refractivity: 67.5019 cm^3
• Polarizability: 25.952423 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.721

Product Information

• Purity: 95%