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

• ChemBase编号: 18690
• 分子式: C13H14N2O
• 平均质量: 214.26306
• 单一同位素质量: 214.11061308
• SMILES: n1(c(c(cc1C)C=O)C)Cc1ccncc1
• Canonical SMILES: O=Cc1cc(n(c1C)Cc1ccncc1)C
• InChI: InChI=1S/C13H14N2O/c1-10-7-13(9-16)11(2)15(10)8-12-3-5-14-6-4-12/h3-7,9H,8H2,1-2H3
• InChIKey: SNYOVWYDEUFGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-1-(pyridin-4-ylmethyl)-1H-pyrrole-3-carbaldehyde
• IUPAC传统名: 2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carbaldehyde
• 别名: 2,5-Dimethyl-1-pyridin-4-ylmethyl-1H-pyrrole-3-carbaldehyde; 2,5-dimethyl-1-(pyridin-4-ylmethyl)-1H-pyrrole-3-carbaldehyde

登记号

• MDL号: MFCD08144831
• PubChem SID: 160981997
• PubChem CID: 6500519

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6138395
• LogD (pH = 7.4): 1.8897054
• Log P: 1.8952317
• 摩尔折射率: 65.0526 cm^3
• 极化性: 23.915277 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false