ethyl 4-oxo-4H-quinolizine-3-carboxylate

• ChemBase编号: 168713
• 分子式: C12H11NO3
• 平均质量: 217.22064
• 单一同位素质量: 217.07389322
• SMILES: c1cccc2n1c(=O)c(cc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc2n(c1=O)cccc2
• InChI: InChI=1S/C12H11NO3/c1-2-16-12(15)10-7-6-9-5-3-4-8-13(9)11(10)14/h3-8H,2H2,1H3
• InChIKey: GBDJVIYRDRPISB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxo-4H-quinolizine-3-carboxylate
• IUPAC传统名: ethyl 4-oxoquinolizine-3-carboxylate
• 别名: 4-Oxo-4H-quinolizine-3-carboxylic Acid Ethyl Ester; 3-(Ethoxycarbonyl)-4H-quinolizin-4-one; Ethyl 4-Oxo-4H-quinolizine-3-carboxlate; ethyl 4-oxo-4H-quinolizine-3-carboxylate

登记号

• CAS号: 88612-71-9
• PubChem SID: 162262845
• PubChem CID: 4615166

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2075121
• LogD (pH = 7.4): 1.2075121
• Log P: 1.2075121
• 摩尔折射率: 62.8022 cm^3
• 极化性: 22.395428 Å^3
• 极化表面积: 46.61 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
• 外观: Brownish Yellow Solid
• 熔点: 111-113°C

安全信息

• 保存条件: -20°C Freezer

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - E925415

A selective fluorophore which shows a strong fluorescent response to Magesium.

参考文献

• Otten, P. A., et al.: Bioconjugate Chem., 12, 203 (2001)