1-(2,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase编号: 228928
• 分子式: C15H17NO
• 平均质量: 227.30158
• 单一同位素质量: 227.13101417
• SMILES: n1(c(cc(c1C)C=O)C)c1c(cc(cc1)C)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc(cc1C)C)C
• InChI: InChI=1S/C15H17NO/c1-10-5-6-15(11(2)7-10)16-12(3)8-14(9-17)13(16)4/h5-9H,1-4H3
• InChIKey: CPJASJOAHPXUCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC传统名: 1-(2,4-dimethylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
• 别名: 1-(2,4-Dimethyl-phenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

登记号

• MDL号: MFCD02605180
• PubChem SID: 164284838
• PubChem CID: 882415

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.2007
• LogD (pH = 7.4): 3.2007
• Log P: 3.2007
• 摩尔折射率: 82.7762 cm^3
• 极化性: 27.298153 Å^3
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.695

产品相关信息

• 纯度: 95%