2-methoxypyridine-4-carbaldehyde

• ChemBase ID: 68919
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c1(cc(ccn1)C=O)OC
• Canonical SMILES: COc1nccc(c1)C=O
• InChI: InChI=1S/C7H7NO2/c1-10-7-4-6(5-9)2-3-8-7/h2-5H,1H3
• InChIKey: VOCKNCWQVHJMAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 72716-87-1
• MDL Number: MFCD06410680
• PubChem SID: 162034649
• PubChem CID: 2762996

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9048447
• LogD (pH = 7.4): 0.9048618
• Log P: 0.904862
• Molar Refractivity: 37.2618 cm^3
• Polarizability: 13.862332 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%