ethyl 3-hydroxy-2-oxo-1,2-dihydropyrazine-1-carboxylate

• ChemBase ID: 64913
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: n1(ccnc(c1=O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)n1ccnc(c1=O)O
• InChI: InChI=1S/C7H8N2O4/c1-2-13-7(12)9-4-3-8-5(10)6(9)11/h3-4H,2H2,1H3,(H,8,10)
• InChIKey: YEPHIAYLNRYNJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydroxy-2-oxo-1,2-dihydropyrazine-1-carboxylate
• IUPAC Traditional name: ethyl 3-hydroxy-2-oxopyrazine-1-carboxylate
• Synonyms: Ethyl 2-(3-hydroxy-2-oxopyrazin-1(2H)-yl)acetate

Database IDs

• CAS Number: 1194374-12-3
• MDL Number: MFCD08275059
• PubChem SID: 162030652
• PubChem CID: 66521757

CALCULATED PROPERTIES

• Acid pKa: 6.354051
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4839018
• LogD (pH = 7.4): -0.5411689
• Log P: 0.5407667
• Molar Refractivity: 41.7448 cm^3
• Polarizability: 15.996868 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%