4-ethoxypyridine-3-carbaldehyde

• ChemBase ID: 50329
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1(c(ccnc1)OCC)C=O
• Canonical SMILES: CCOc1ccncc1C=O
• InChI: InChI=1S/C8H9NO2/c1-2-11-8-3-4-9-5-7(8)6-10/h3-6H,2H2,1H3
• InChIKey: WTPCEMVXJKMFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxypyridine-3-carbaldehyde
• IUPAC Traditional name: 4-ethoxypyridine-3-carbaldehyde
• Synonyms: 4-Ethoxynicotinaldehyde

Database IDs

• CAS Number: 1220021-59-9
• MDL Number: MFCD13562930
• PubChem SID: 162055092
• PubChem CID: 53410107

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.41703182
• LogD (pH = 7.4): 0.6625633
• Log P: 0.6672124
• Molar Refractivity: 41.6969 cm^3
• Polarizability: 15.692427 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%