4-methoxypyridine-3-carbaldehyde

• ChemBase ID: 50328
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c1(c(ccnc1)OC)C=O
• Canonical SMILES: COc1ccncc1C=O
• InChI: InChI=1S/C7H7NO2/c1-10-7-2-3-8-4-6(7)5-9/h2-5H,1H3
• InChIKey: QWUFIMUCFQUBOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxypyridine-3-carbaldehyde
• IUPAC Traditional name: 4-methoxypyridine-3-carbaldehyde
• Synonyms: 4-Methoxynicotinaldehyde; 4-Methoxypyridine-3-carboxaldehyde

Database IDs

• CAS Number: 82257-15-6
• MDL Number: MFCD04112505
• PubChem SID: 162055091
• PubChem CID: 11332503

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.050767343
• LogD (pH = 7.4): 0.3054991
• Log P: 0.31040448
• Molar Refractivity: 36.9483 cm^3
• Polarizability: 13.858075 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%