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

• ChemBase编号: 231041
• 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)c1cc(c(cc1)C)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C15H17NO/c1-10-5-6-15(7-11(10)2)16-12(3)8-14(9-17)13(16)4/h5-9H,1-4H3
• InChIKey: MYMVAFRDSAPHOZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02212832
• PubChem SID: 164286951
• PubChem CID: 877741

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: 27.298445 Å^3
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.645

产品相关信息

• 纯度: 95%