3-ethoxy-1,2-dihydropyrazin-2-one

• ChemBase ID: 246510
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: c1(=O)c(ncc[nH]1)OCC
• Canonical SMILES: CCOc1ncc[nH]c1=O
• InChI: InChI=1S/C6H8N2O2/c1-2-10-6-5(9)7-3-4-8-6/h3-4H,2H2,1H3,(H,7,9)
• InChIKey: BJNSGXVUMVZNBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 3-ethoxy-1H-pyrazin-2-one
• Synonyms: 3-ethoxy-1,2-dihydropyrazin-2-one

Database IDs

• MDL Number: MFCD19227814
• PubChem SID: 164302420
• PubChem CID: 55299203

CALCULATED PROPERTIES

• Acid pKa: 8.700016
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.045451924
• LogD (pH = 7.4): 0.026932102
• Log P: 0.04569469
• Molar Refractivity: 35.3065 cm^3
• Polarizability: 13.494054 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.144

Product Information

• Purity: 95%