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

• ChemBase编号: 68431
• 分子式: C10H13NO3
• 平均质量: 195.21512
• 单一同位素质量: 195.08954328
• SMILES: [nH]1c(c(c(c1C=O)C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C=O
• InChI: InChI=1S/C10H13NO3/c1-4-14-10(13)9-6(2)8(5-12)11-7(9)3/h5,11H,4H2,1-3H3
• InChIKey: GDISALBEIGGPER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
• 别名: Ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate; 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester; 3,5-Dimethyl-4-(ethoxycarbonyl)-1H-pyrrole-2-carboxaldehyde; Ethyl 2,4-dimethyl-5-formyl-1H-pyrrole-3-carboxylate 97%

登记号

• CAS号: 2199-59-9; 473255-51-5
• MDL号: MFCD00030352
• PubChem SID: 162034162
• PubChem CID: 137485

理论计算性质

• Acid pKa: 11.488849
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7589006
• LogD (pH = 7.4): 1.75887
• Log P: 1.758901
• 摩尔折射率: 54.2431 cm^3
• 极化性: 19.764702 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: 162 - 164°C; 165-170°C
• 疏水性(logP): 2.271

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: 95%; 95+%; 97%; 98%