2,4-diethyl 3-ethyl-5-methyl-1H-pyrrole-2,4-dicarboxylate

• ChemBase编号: 239151
• 分子式: C13H19NO4
• 平均质量: 253.29426
• 单一同位素质量: 253.13140809
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1CC)C(=O)OCC)C
• InChI: InChI=1S/C13H19NO4/c1-5-9-10(12(15)17-6-2)8(4)14-11(9)13(16)18-7-3/h14H,5-7H2,1-4H3
• InChIKey: SFMDBZMSVLCBIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-diethyl 3-ethyl-5-methyl-1H-pyrrole-2,4-dicarboxylate
• IUPAC传统名: 2,4-diethyl 3-ethyl-5-methyl-1H-pyrrole-2,4-dicarboxylate
• 别名: 2,4-diethyl 3-ethyl-5-methyl-1H-pyrrole-2,4-dicarboxylate

登记号

• MDL号: MFCD00030394
• PubChem SID: 164295061
• PubChem CID: 2825672

理论计算性质

• Acid pKa: 9.953287
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.851239
• LogD (pH = 7.4): 2.850188
• Log P: 2.8512523
• 摩尔折射率: 69.034 cm^3
• 极化性: 25.981133 Å^3
• 极化表面积: 68.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 108 - 110°C
• 疏水性(logP): 3.822

产品相关信息

• 纯度: 95%