2-(pyridin-4-yl)propanedial

• ChemBase ID: 10113
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: n1ccc(cc1)C(C=O)C=O
• Canonical SMILES: O=CC(c1ccncc1)C=O
• InChI: InChI=1S/C8H7NO2/c10-5-8(6-11)7-1-3-9-4-2-7/h1-6,8H
• InChIKey: RYYVVCNGQOENKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)propanedial
• IUPAC Traditional name: 2-(pyridin-4-yl)propanedial
• Synonyms: (Pyridin-4-yl)propane-1,3-dial; 4-(1,3-Dioxoprop-2-yl)pyridine; 2-(Pyridin-4-yl)malonaldehyde; 2-(pyridin-4-yl)propanedial; 4-pyridinylmalonaldehyde; 2-(4-Pyridyl)malondialdehyde

Database IDs

• CAS Number: 51076-46-1
• MDL Number: MFCD00216535; MFCD00633017
• PubChem SID: 160973420
• PubChem CID: 2737246

CALCULATED PROPERTIES

• Acid pKa: 6.33667
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.25797567
• LogD (pH = 7.4): -1.29401
• Log P: -0.18923195
• Molar Refractivity: 39.6496 cm^3
• Polarizability: 15.108366 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >320°C; 219 - 221°C; 320°C
• Hydrophobicity(logP): -0.34

Safety Information

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

Product Information

• Purity: 95%