4-methoxypyridine-2-carbaldehyde

• ChemBase ID: 89124
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: n1c(cc(cc1)OC)C=O
• Canonical SMILES: COc1ccnc(c1)C=O
• InChI: InChI=1S/C7H7NO2/c1-10-7-2-3-8-6(4-7)5-9/h2-5H,1H3
• InChIKey: UEVABMBUZNGYQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxypyridine-2-carbaldehyde
• IUPAC Traditional name: 4-methoxypyridine-2-carbaldehyde
• Synonyms: 2-Formyl-4-methoxypyridine; 4-Methoxypicolinaldehyde; 4-Methoxypyridine-2-carboxaldehyde; 4-METHOXYPICOLINALDEHYDE

Database IDs

• CAS Number: 16744-81-3
• MDL Number: MFCD08234865
• PubChem SID: 162076008
• PubChem CID: 12325390

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.88135886
• LogD (pH = 7.4): 0.9834628
• Log P: 0.98494756
• Molar Refractivity: 36.5631 cm^3
• Polarizability: 13.861024 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-30°C
• Boiling Point: 125-130°C/25mm

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold

Product Information

• Purity: 98%