ethyl 1H-pyrrole-2-carboxylate

• ChemBase编号: 41225
• 分子式: C7H9NO2
• 平均质量: 139.15186
• 单一同位素质量: 139.06332853
• SMILES: c1(C(=O)OCC)[nH]ccc1
• Canonical SMILES: CCOC(=O)c1ccc[nH]1
• InChI: InChI=1S/C7H9NO2/c1-2-10-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3
• InChIKey: PAEYAKGINDQUCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 1H-pyrrole-2-carboxylate
• 别名: 2-吡咯甲酸乙酯; Pyrrole-2-carboxylic Acid Ethyl Ester; 2-Ethoxycarbonylpyrrole; Ethyl 1H-Pyrrole-2-carboxylate; Ethyl 2-pyrrolecarboxylate; NSC 81360; Ethyl Pyrrole-2-carboxylate; Ethyl pyrrole-2-carboxylate; Ethyl 1H-pyrrole-2-carboxylate; 2-(Ethoxycarbonyl)-1H-pyrrole

登记号

• CAS号: 2199-43-1
• EC号: 000-000-0
• MDL号: MFCD00817049
• Beilstein号: 2645
• PubChem SID: 162045988
• PubChem CID: 255670

理论计算性质

• Acid pKa: 12.647637
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.333416
• LogD (pH = 7.4): 1.3334136
• Log P: 1.333416
• 摩尔折射率: 37.4682 cm^3
• 极化性: 14.31728 Å^3
• 极化表面积: 42.09 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

• 熔点: 36 - 38 °C; 36-38°C; 37-39°C
• 沸点: 70°C/0.8mm
• 疏水性(logP): 1.654

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false; 否

产品相关信息

• 纯度: >95%; >97%; 95%; 98%; 98+%

详细说明

Toronto Research Chemicals - E925775

A pyrole derivative used in the preparation of heterocyclic bioactive agents and other pharmaceutical compounds. A catalyst in olefin polymerization.

参考文献

• Psorchak, E. et al.: ChemMedChem, 4, 45 (2009)
• Rane, R. et al.: Bioorg. Med. Chem. Lett., 20, 5681 (2009)