2-(1H-pyrrol-1-yl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid

• ChemBase编号: 123190
• 分子式: C12H11NO2S
• 平均质量: 233.28624
• 单一同位素质量: 233.0510496
• SMILES: c1(c(c2c(s1)CCC2)C(=O)O)n1cccc1
• Canonical SMILES: OC(=O)c1c2CCCc2sc1n1cccc1
• InChI: InChI=1S/C12H11NO2S/c14-12(15)10-8-4-3-5-9(8)16-11(10)13-6-1-2-7-13/h1-2,6-7H,3-5H2,(H,14,15)
• InChIKey: AFUGGWFQZJEYCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrrol-1-yl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• IUPAC传统名: 2-(pyrrol-1-yl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• 别名: 2-(1H-pyrrol-1-yl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid; 2-(1H-pyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

登记号

• MDL号: MFCD09701783
• PubChem SID: 162217543
• PubChem CID: 6618894

理论计算性质

• Acid pKa: 3.4956388
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.65190965
• LogD (pH = 7.4): -0.826002
• Log P: 2.6515
• 摩尔折射率: 72.1516 cm^3
• 极化性: 23.301844 Å^3
• 极化表面积: 42.23 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): 3.922

产品相关信息

• 纯度: 95%