3-methoxypyridine-4-carbaldehyde

• ChemBase ID: 294409
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: COc1c(C=O)ccnc1
• Canonical SMILES: COc1cnccc1C=O
• InChI: InChI=1S/C7H7NO2/c1-10-7-4-8-3-2-6(7)5-9/h2-5H,1H3
• InChIKey: FZWFPBUTNZWBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxypyridine-4-carbaldehyde
• IUPAC Traditional name: 3-methoxypyridine-4-carbaldehyde
• Synonyms: 3-Methoxyisonicotinaldehyde

Database IDs

• CAS Number: 1849-52-1
• MDL Number: MFCD04112484
• PubChem SID: 180679940
• PubChem CID: 12788687

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.30872178
• LogD (pH = 7.4): 0.31038323
• Log P: 0.31040448
• Molar Refractivity: 36.9483 cm^3
• Polarizability: 13.861233 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%