2-(quinoxalin-2-yl)propanedial

• ChemBase ID: 10108
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: c1ccc2c(c1)ncc(n2)C(C=O)C=O
• Canonical SMILES: O=CC(c1cnc2c(n1)cccc2)C=O
• InChI: InChI=1S/C11H8N2O2/c14-6-8(7-15)11-5-12-9-3-1-2-4-10(9)13-11/h1-8H
• InChIKey: TWFAHKDFMOBRJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinoxalin-2-yl)propanedial
• IUPAC Traditional name: 2-(quinoxalin-2-yl)propanedial
• Synonyms: 2-(Quinoxalin-2-yl)malondialdehyde; 2-(2-Quinoxalinyl)malondialdehyde

Database IDs

• CAS Number: 205744-84-9
• MDL Number: MFCD00216534
• PubChem SID: 160973415
• PubChem CID: 3806555

CALCULATED PROPERTIES

• Acid pKa: -8.766324
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.809775
• LogD (pH = 7.4): -2.608257
• Log P: 0.74012333
• Molar Refractivity: 52.8269 cm^3
• Polarizability: 21.71864 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-199°C; 197-199(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false