methyl 3-oxo-3-(pyrazin-2-yl)propanoate

• ChemBase ID: 62511
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: C(C(=O)c1nccnc1)C(=O)OC
• Canonical SMILES: COC(=O)CC(=O)c1cnccn1
• InChI: InChI=1S/C8H8N2O3/c1-13-8(12)4-7(11)6-5-9-2-3-10-6/h2-3,5H,4H2,1H3
• InChIKey: UWIAEBPGRWAKSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-3-(pyrazin-2-yl)propanoate
• IUPAC Traditional name: methyl 3-oxo-3-(pyrazin-2-yl)propanoate
• Synonyms: 3-Oxo-3-pyrazin-2-yl-propionic acid methyl ester

Database IDs

• MDL Number: MFCD15143155
• PubChem SID: 162028250
• PubChem CID: 12672463

CALCULATED PROPERTIES

• Acid pKa: 9.74156
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.48050362
• LogD (pH = 7.4): -0.4824509
• Log P: -0.4804787
• Molar Refractivity: 42.8882 cm^3
• Polarizability: 16.817846 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false