4-methyl-5-(5-methylfuran-2-yl)thiophene-2-carboxylic acid

• ChemBase编号: 278298
• 分子式: C11H10O3S
• 平均质量: 222.2603
• 单一同位素质量: 222.03506518
• SMILES: c1(sc(cc1C)C(=O)O)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1sc(cc1C)C(=O)O
• InChI: InChI=1S/C11H10O3S/c1-6-5-9(11(12)13)15-10(6)8-4-3-7(2)14-8/h3-5H,1-2H3,(H,12,13)
• InChIKey: ZQZASOZGACCPDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-(5-methylfuran-2-yl)thiophene-2-carboxylic acid
• IUPAC传统名: 4-methyl-5-(5-methylfuran-2-yl)thiophene-2-carboxylic acid
• 别名: 4-methyl-5-(5-methylfuran-2-yl)thiophene-2-carboxylic acid

登记号

• MDL号: MFCD04970817
• PubChem SID: 164334208
• PubChem CID: 7017814

理论计算性质

• Acid pKa: 3.3202672
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.79726607
• LogD (pH = 7.4): -0.46085793
• Log P: 2.960871
• 摩尔折射率: 57.7062 cm^3
• 极化性: 22.69384 Å^3
• 极化表面积: 50.44 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): 3.831

产品相关信息

• 纯度: 95%