5-methoxypyridine-2-carbaldehyde

• ChemBase ID: 286884
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: O=Cc1ncc(OC)cc1
• Canonical SMILES: COc1ccc(nc1)C=O
• InChI: InChI=1S/C7H7NO2/c1-10-7-3-2-6(5-9)8-4-7/h2-5H,1H3
• InChIKey: CTYUCLSCBVSTAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxypyridine-2-carbaldehyde
• IUPAC Traditional name: 5-methoxypyridine-2-carbaldehyde
• Synonyms: 5-Methoxypicolinaldehyde

Database IDs

• CAS Number: 22187-96-8
• MDL Number: MFCD08234867
• PubChem SID: 180672415
• PubChem CID: 23450640

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.98359346
• LogD (pH = 7.4): 0.9849305
• Log P: 0.98494756
• Molar Refractivity: 36.5631 cm^3
• Polarizability: 13.863761 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%