2-(pyridin-2-yl)propanedial

• ChemBase ID: 10112
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: c1cnc(cc1)C(C=O)C=O
• Canonical SMILES: O=CC(c1ccccn1)C=O
• InChI: InChI=1S/C8H7NO2/c10-5-7(6-11)8-3-1-2-4-9-8/h1-7H
• InChIKey: ZQMMLUFYTCOQTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)propanedial
• IUPAC Traditional name: 2-(pyridin-2-yl)propanedial
• Synonyms: 2-(2-Pyridyl)malondialdehyde; (Pyridin-2-yl)propane-1,3-dial; 2-(1,3-Dioxoprop-2-yl)pyridine; 2-(Pyridin-2-yl)malonaldehyde; 2-pyridinylmalonaldehyde

Database IDs

• CAS Number: 212755-83-4
• MDL Number: MFCD00216529; MFCD20502700
• PubChem SID: 160973419
• PubChem CID: 2737245

CALCULATED PROPERTIES

• Acid pKa: -5.8432837
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.069635615
• LogD (pH = 7.4): -1.1569313
• Log P: 0.19661838
• Molar Refractivity: 39.2776 cm^3
• Polarizability: 15.109501 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-205°C

Safety Information

• Storage Warning: Irritant/Store under Argon
• TSCA Listed: false