ethyl 4-formyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 11418
• 分子式: C10H13NO3
• 平均质量: 195.21512
• 单一同位素质量: 195.08954328
• SMILES: c1([nH]c(c(c1C)C=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C=O)C
• InChI: InChI=1S/C10H13NO3/c1-4-14-10(13)9-6(2)8(5-12)7(3)11-9/h5,11H,4H2,1-3H3
• InChIKey: CLJUICOFPKFFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-formyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 4-formyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
• 别名: 4-Formyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester; ethyl 4-formyl-3,5-dimethyl-1H-pyrrole-2-carboxylate; 3,5-Dimethyl-2-(ethoxycarbonyl)-4-formyl-1H-pyrrole; Ethyl 3,5-dimethyl-4-formyl-1H-pyrrole-2-carboxylate

登记号

• CAS号: 2199-64-6
• MDL号: MFCD00030384
• PubChem SID: 160974725
• PubChem CID: 137486

理论计算性质

• Acid pKa: 11.304089
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7589004
• LogD (pH = 7.4): 1.7588536
• Log P: 1.758901
• 摩尔折射率: 54.2431 cm^3
• 极化性: 19.76495 Å^3
• 极化表面积: 59.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 144-146°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Store under Argon
• TSCA收录: false

产品相关信息

• 纯度: 97%