5-oxo-4,5-dihydropyrazine-2-carbaldehyde

• ChemBase ID: 802295
• Molecular Formular: C5H4N2O2
• Molecular Mass: 124.09746
• Monoisotopic Mass: 124.02727738
• SMILES: c1c(ncc(=O)[nH]1)C=O
• Canonical SMILES: O=Cc1c[nH]c(=O)cn1
• InChI: InChI=1S/C5H4N2O2/c8-3-4-1-7-5(9)2-6-4/h1-3H,(H,7,9)
• InChIKey: MLLJYHQEERKKLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-4,5-dihydropyrazine-2-carbaldehyde
• IUPAC Traditional name: 5-oxo-4H-pyrazine-2-carbaldehyde
• Synonyms: 5-OXO-4,5-DIHYDROPYRAZINE-2-CARBALDEHYDE

Database IDs

• CAS Number: 50866-32-5

CALCULATED PROPERTIES

• Acid pKa: 10.170662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.82486206
• LogD (pH = 7.4): -0.8255057
• Log P: -0.8248539
• Molar Refractivity: 30.9612 cm^3
• Polarizability: 11.072256 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%