ethyl 5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 168240
• 分子式: C13H17NO5
• 平均质量: 267.27778
• 单一同位素质量: 267.11067265
• SMILES: c1(c(c(c([nH]1)C=O)CCC(=O)OC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)CCC(=O)OC)C=O
• InChI: InChI=1S/C13H17NO5/c1-4-19-13(17)12-8(2)9(10(7-15)14-12)5-6-11(16)18-3/h7,14H,4-6H2,1-3H3
• InChIKey: FKTKTQYEWVQOAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
• 别名: 5-(Ethoxycarbonyl)-2-formyl-4-methyl-1H-pyrrole-3-propanoic Acid Methyl Ester

登记号

• CAS号: 54278-05-6
• PubChem SID: 162262372
• PubChem CID: 15533557

理论计算性质

• Acid pKa: 10.051627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7075411
• LogD (pH = 7.4): 1.706703
• Log P: 1.7075518
• 摩尔折射率: 69.6486 cm^3
• 极化性: 26.184095 Å^3
• 极化表面积: 85.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethyl Acetate
• 外观: Brown Oil

详细说明

Toronto Research Chemicals - E890515

Reagent used to synthesize many pyrrole derivatives