ethyl (2H3)pyrazine-2-carboxylate

• ChemBase编号: 177121
• 分子式: C7H8N2O2
• 平均质量: 152.15062
• 单一同位素质量: 152.05857751
• SMILES: c1cncc(n1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnccn1
• InChI: InChI=1S/C7H8N2O2/c1-2-11-7(10)6-5-8-3-4-9-6/h3-5H,2H2,1H3
• InChIKey: SZYQPTAROQANMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (^2H₃)pyrazine-2-carboxylate
• IUPAC传统名: ethyl (^2H₃)pyrazine-2-carboxylate
• 别名: Ethyl 2-Pyrazinecarboxylate-d3; Ethyl Pyrazinecarboxylate-d3; Ethyl Pyrazinoate-d3; Pyrazinoic Acid-d3 Ethyl Ester

登记号

• PubChem SID: 164233031
• PubChem CID: 71751881

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0840361
• LogD (pH = 7.4): 0.0840362
• Log P: 0.08403621
• 摩尔折射率: 38.1461 cm^3
• 极化性: 14.87269 Å^3
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid