2-methyl-3-(thiophene-2-carbonyl)indolizine-1-carbaldehyde

• ChemBase编号: 228949
• 分子式: C15H11NO2S
• 平均质量: 269.31834
• 单一同位素质量: 269.0510496
• SMILES: c1(n2c(c(c1C)C=O)cccc2)C(=O)c1sccc1
• Canonical SMILES: O=Cc1c2ccccn2c(c1C)C(=O)c1cccs1
• InChI: InChI=1S/C15H11NO2S/c1-10-11(9-17)12-5-2-3-7-16(12)14(10)15(18)13-6-4-8-19-13/h2-9H,1H3
• InChIKey: NKVXBYYGVBAWID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-(thiophene-2-carbonyl)indolizine-1-carbaldehyde
• IUPAC传统名: 2-methyl-3-(thiophene-2-carbonyl)indolizine-1-carbaldehyde
• 别名: 2-Methyl-3-(thiophene-2-carbonyl)-indolizine-1-carbaldehyde

登记号

• MDL号: MFCD06337665
• PubChem SID: 164284859
• PubChem CID: 2121152

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.127919
• LogD (pH = 7.4): 3.127919
• Log P: 3.127919
• 摩尔折射率: 77.1088 cm^3
• 极化性: 28.835512 Å^3
• 极化表面积: 38.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%