3-methoxypyridine-2-carbaldehyde

• ChemBase ID: 117094
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c1(ncccc1OC)C=O
• Canonical SMILES: COc1cccnc1C=O
• InChI: InChI=1S/C7H7NO2/c1-10-7-3-2-4-8-6(7)5-9/h2-5H,1H3
• InChIKey: GHKILJGWQPBQGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxypyridine-2-carbaldehyde
• IUPAC Traditional name: 3-methoxypyridine-2-carbaldehyde
• Synonyms: 3-Methoxy-pyridine-2-carbaldehyde

Database IDs

• CAS Number: 1849-53-2
• MDL Number: MFCD05664031
• PubChem SID: 162102633
• PubChem CID: 5324772

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.98041606
• LogD (pH = 7.4): 0.9848902
• Log P: 0.98494756
• Molar Refractivity: 36.5631 cm^3
• Polarizability: 13.8657055 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.516

Product Information

• Purity: 95%; 98%