ethyl 4-(2-chloroacetyl)-1-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 252129
• 分子式: C13H18ClNO3
• 平均质量: 271.73992
• 单一同位素质量: 271.09752112
• SMILES: c1(c(c(n(c1C)CC)C)C(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C(=O)CCl)c(n(c1C)CC)C
• InChI: InChI=1S/C13H18ClNO3/c1-5-15-8(3)11(10(16)7-14)12(9(15)4)13(17)18-6-2/h5-7H2,1-4H3
• InChIKey: DFWRGLSBDVZQLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-chloroacetyl)-1-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 4-(2-chloroacetyl)-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
• 别名: ethyl 4-(chloroacetyl)-1-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

登记号

• MDL号: MFCD08239626
• PubChem SID: 164308039
• PubChem CID: 9167368

理论计算性质

• Acid pKa: 14.844088
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4880128
• LogD (pH = 7.4): 2.4880128
• Log P: 2.4880128
• 摩尔折射率: 72.6914 cm^3
• 极化性: 27.053524 Å^3
• 极化表面积: 48.3 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

• 疏水性(logP): 2.523

产品相关信息

• 纯度: 95%