1-(2,3-dimethylphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 279780
• 分子式: C15H17NO2
• 平均质量: 243.30098
• 单一同位素质量: 243.12592879
• SMILES: c1(c(n(c(c1)C)c1c(c(ccc1)C)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n(c1C)c1cccc(c1C)C)C
• InChI: InChI=1S/C15H17NO2/c1-9-6-5-7-14(11(9)3)16-10(2)8-13(12(16)4)15(17)18/h5-8H,1-4H3,(H,17,18)
• InChIKey: PRFFGCVFEMKDGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 1-(2,3-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
• 别名: 1-(2,3-dimethylphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

登记号

• MDL号: MFCD08444894
• PubChem SID: 164335690
• PubChem CID: 16228325

理论计算性质

• Acid pKa: 3.3852174
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9346301
• LogD (pH = 7.4): -0.4744976
• Log P: 3.0411
• 摩尔折射率: 83.4484 cm^3
• 极化性: 27.695595 Å^3
• 极化表面积: 42.23 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): 4.855

产品相关信息

• 纯度: 95%