2,3-diethyl-5-methylpyrazin-1-ium-1-olate

• ChemBase ID: 167355
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: [n+]1(cc(nc(c1CC)CC)C)[O-]
• Canonical SMILES: CCc1nc(C)c[n+](c1CC)[O-]
• InChI: InChI=1S/C9H14N2O/c1-4-8-9(5-2)11(12)6-7(3)10-8/h6H,4-5H2,1-3H3
• InChIKey: MRNLEIYUYSZLJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diethyl-5-methylpyrazin-1-ium-1-olate
• IUPAC Traditional name: 2,3-diethyl-5-methylpyrazin-1-ium-1-olate
• Synonyms: 2,3-Diethyl-5-methylpyrazine 1-Oxide; 2,3-Diethyl-5-methylpyrazine-N1-oxide

Database IDs

• CAS Number: 1076200-00-4
• PubChem SID: 162261488
• PubChem CID: 29978424

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.48068565
• LogD (pH = 7.4): 0.48069084
• Log P: 0.4806909
• Molar Refractivity: 48.8858 cm^3
• Polarizability: 17.978817 Å^3
• Polar Surface Area: 38.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Yellow Oil