2-(pyrazin-2-yl)propanedial

• ChemBase ID: 10114
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: c1cncc(n1)C(C=O)C=O
• Canonical SMILES: O=CC(c1nccnc1)C=O
• InChI: InChI=1S/C7H6N2O2/c10-4-6(5-11)7-3-8-1-2-9-7/h1-6H
• InChIKey: JMZSRARKHGBIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrazin-2-yl)propanedial
• IUPAC Traditional name: 2-(pyrazin-2-yl)propanedial
• Synonyms: (Pyrazin-2-yl)malondialdehyde; 2-(2-Pyrazinyl)malondialdehyde; 2-pyrazinylmalonaldehyde

Database IDs

• CAS Number: 13481-00-0
• MDL Number: MFCD20502701; MFCD00216533
• PubChem SID: 160973421
• PubChem CID: 2737234

CALCULATED PROPERTIES

• Acid pKa: -8.282404
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6040055
• LogD (pH = 7.4): -3.3176208
• Log P: -1.021054
• Molar Refractivity: 37.1207 cm^3
• Polarizability: 14.256102 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-208°C(dec); 205-208(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false