ethyl 2-(3-hydroxy-2-oxo-1,2-dihydropyrazin-1-yl)acetate

• ChemBase ID: 806551
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: O(C(=O)Cn1c(=O)c(ncc1)O)CC
• Canonical SMILES: CCOC(=O)Cn1ccnc(c1=O)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-(3-hydroxy-2-oxo-1,2-dihydropyrazin-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(3-hydroxy-2-oxopyrazin-1-yl)acetate
• Synonyms: ETHYL 2-(3-HYDROXY-2-OXOPYRAZIN-1(2H)-YL)ACETATE

Database IDs

• CAS Number: 1194374-12-3

CALCULATED PROPERTIES

• Acid pKa: 5.5645075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48944157
• LogD (pH = 7.4): -2.0526702
• Log P: -0.21957926
• Molar Refractivity: 46.3057 cm^3
• Polarizability: 17.805317 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%