ethyl 2-methyl-5-oxo-1-[2-(thiophen-2-yl)ethyl]-4,5-dihydro-1H-pyrrole-3-carboxylate

• ChemBase编号: 41765
• 分子式: C14H17NO3S
• 平均质量: 279.35468
• 单一同位素质量: 279.09291441
• SMILES: C1(=C(N(C(=O)C1)CCc1sccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)N(C(=O)C1)CCc1cccs1
• InChI: InChI=1S/C14H17NO3S/c1-3-18-14(17)12-9-13(16)15(10(12)2)7-6-11-5-4-8-19-11/h4-5,8H,3,6-7,9H2,1-2H3
• InChIKey: MFWSBLRTLDPUTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-methyl-5-oxo-1-[2-(thiophen-2-yl)ethyl]-4,5-dihydro-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 2-methyl-5-oxo-1-[2-(thiophen-2-yl)ethyl]-4H-pyrrole-3-carboxylate
• 别名: Ethyl 2-methyl-5-oxo-1-[2-(2-thienyl)ethyl]-4,5-dihydro-1H-pyrrole-3-carboxylate; Ethyl 4,5-dihydro-2-methyl-5-oxo-1-(2-thien-2-ylethyl)-1H-pyrrole-3-carboxylate 95%

登记号

• CAS号: 885949-74-6
• MDL号: MFCD06659564
• PubChem SID: 162046528
• PubChem CID: 2764106

理论计算性质

• Acid pKa: 10.695636
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8254874
• LogD (pH = 7.4): 1.8252704
• Log P: 1.8254901
• 摩尔折射率: 74.9516 cm^3
• 极化性: 28.433218 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 58 - 60 °C; 58-60°C

安全信息

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

产品相关信息

• 纯度: > 95%; >95%