2,3-diethyl-6-methylpyrazin-1-ium-1-olate

• ChemBase ID: 167356
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: C(C)c1ncc([n+](c1CC)[O-])C
• Canonical SMILES: CCc1c(CC)ncc([n+]1[O-])C
• InChI: InChI=1S/C9H14N2O/c1-4-8-9(5-2)11(12)7(3)6-10-8/h6H,4-5H2,1-3H3
• InChIKey: ZRZIYDSIPJMJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diethyl-6-methylpyrazin-1-ium-1-olate
• IUPAC Traditional name: 2,3-diethyl-6-methylpyrazin-1-ium-1-olate
• Synonyms: 2,3-Diethyl-5-methylpyrazine 4-Oxide; 2,3-Diethyl-5-methylpyrazine-N4-oxide

Database IDs

• CAS Number: 1076200-01-5
• PubChem SID: 162261489
• PubChem CID: 29978426

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0664634
• LogD (pH = 7.4): 1.066469
• Log P: 1.0664691
• Molar Refractivity: 49.4125 cm^3
• Polarizability: 17.979368 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: Light Yellow Oil