3-(pyridin-3-ylmethoxy)benzaldehyde

• ChemBase ID: 18384
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: n1cc(COc2cc(C=O)ccc2)ccc1
• Canonical SMILES: O=Cc1cccc(c1)OCc1cccnc1
• InChI: InChI=1S/C13H11NO2/c15-9-11-3-1-5-13(7-11)16-10-12-4-2-6-14-8-12/h1-9H,10H2
• InChIKey: MCKRWTOQWYZAKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08056099
• PubChem SID: 160981691
• PubChem CID: 6485566

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: 23.428402 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false