2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylic acid

• ChemBase编号: 248873
• 分子式: C13H15NO2S
• 平均质量: 249.3287
• 单一同位素质量: 249.08234973
• SMILES: c1(c(c(c(s1)C)C)C(=O)O)n1c(ccc1C)C
• Canonical SMILES: OC(=O)c1c(C)c(sc1n1c(C)ccc1C)C
• InChI: InChI=1S/C13H15NO2S/c1-7-5-6-8(2)14(7)12-11(13(15)16)9(3)10(4)17-12/h5-6H,1-4H3,(H,15,16)
• InChIKey: SSTIILNDWFESFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylic acid
• IUPAC传统名: 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylic acid
• 别名: 2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylic acid

登记号

• MDL号: MFCD03167268
• PubChem SID: 164304783
• PubChem CID: 750057

理论计算性质

• Acid pKa: 3.2986057
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.59824324
• LogD (pH = 7.4): -0.75300586
• Log P: 2.7882
• 摩尔折射率: 79.7292 cm^3
• 极化性: 25.701754 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

• 熔点: 171 - 173°C
• 疏水性(logP): 4.355

产品相关信息

• 纯度: 95%