ethyl 2-(2,3-dioxo-1,2,3,4-tetrahydropyrazin-1-yl)acetate

• ChemBase ID: 796839
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: O(C(=O)Cn1c(=O)c(=O)[nH]cc1)CC
• Canonical SMILES: CCOC(=O)Cn1cc[nH]c(=O)c1=O
• InChI: InChI=1S/C8H10N2O4/c1-2-14-6(11)5-10-4-3-9-7(12)8(10)13/h3-4H,2,5H2,1H3,(H,9,12)
• InChIKey: YQIWYZDBGDASKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,3-dioxo-1,2,3,4-tetrahydropyrazin-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(2,3-dioxo-4H-pyrazin-1-yl)acetate
• Synonyms: Ethyl 2-(2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)acetate

Database IDs

• CAS Number: 312904-87-3

CALCULATED PROPERTIES

• Acid pKa: 7.235572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0461853
• LogD (pH = 7.4): -1.3632685
• Log P: -1.0391834
• Molar Refractivity: 45.784 cm^3
• Polarizability: 17.845062 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%