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

• ChemBase编号: 167355
• 分子式: C9H14N2O
• 平均质量: 166.22026
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2,3-diethyl-5-methylpyrazin-1-ium-1-olate
• IUPAC传统名: 2,3-diethyl-5-methylpyrazin-1-ium-1-olate
• 别名: 2,3-Diethyl-5-methylpyrazine 1-Oxide; 2,3-Diethyl-5-methylpyrazine-N1-oxide

登记号

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

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.48068565
• LogD (pH = 7.4): 0.48069084
• Log P: 0.4806909
• 摩尔折射率: 48.8858 cm^3
• 极化性: 17.978817 Å^3
• 极化表面积: 38.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Yellow Oil