5-[(diethylamino)methyl]thiophene-2-carboxylic acid

• ChemBase编号: 283493
• 分子式: C10H15NO2S
• 平均质量: 213.2966
• 单一同位素质量: 213.08234973
• SMILES: c1(sc(cc1)CN(CC)CC)C(=O)O
• Canonical SMILES: CCN(Cc1ccc(s1)C(=O)O)CC
• InChI: InChI=1S/C10H15NO2S/c1-3-11(4-2)7-8-5-6-9(14-8)10(12)13/h5-6H,3-4,7H2,1-2H3,(H,12,13)
• InChIKey: XCULDPCOTWRRAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(diethylamino)methyl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[(diethylamino)methyl]thiophene-2-carboxylic acid
• 别名: 5-[(diethylamino)methyl]thiophene-2-carboxylic acid

登记号

• MDL号: MFCD06803423
• PubChem SID: 180669024
• PubChem CID: 12778604

理论计算性质

• Acid pKa: 2.4021628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39977136
• LogD (pH = 7.4): -0.40444615
• Log P: -0.39971235
• 摩尔折射率: 58.0281 cm^3
• 极化性: 22.079475 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.271

产品相关信息

• 纯度: 95%