ethyl 4-formyl-2,5-dimethyl-1-(thiophen-2-ylmethyl)-1H-pyrrole-3-carboxylate

• ChemBase编号: 86333
• 分子式: C15H17NO3S
• 平均质量: 291.36538
• 单一同位素质量: 291.09291441
• SMILES: n1(c(c(c(c1C)C=O)C(=O)OCC)C)Cc1cccs1
• Canonical SMILES: CCOC(=O)c1c(C)n(c(c1C=O)C)Cc1cccs1
• InChI: InChI=1S/C15H17NO3S/c1-4-19-15(18)14-11(3)16(10(2)13(14)9-17)8-12-6-5-7-20-12/h5-7,9H,4,8H2,1-3H3
• InChIKey: XGNWYRXJIRVWGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-formyl-2,5-dimethyl-1-(thiophen-2-ylmethyl)-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 4-formyl-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
• 别名: ethyl 4-formyl-2,5-dimethyl-1-(2-thienylmethyl)-1H-pyrrole-3-carboxylate

登记号

• CAS号: 175276-54-7
• MDL号: MFCD00221061
• PubChem SID: 162073449
• PubChem CID: 2798490

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3860705
• LogD (pH = 7.4): 3.3860705
• Log P: 3.3860705
• 摩尔折射率: 80.8733 cm^3
• 极化性: 29.766802 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

产品相关信息

• 纯度: 97%