2,5-dimethyl 3-hydroxythiophene-2,5-dicarboxylate

• ChemBase编号: 267662
• 分子式: C8H8O5S
• 平均质量: 216.21112
• 单一同位素质量: 216.00924436
• SMILES: c1(sc(cc1O)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(c(c1)O)C(=O)OC
• InChI: InChI=1S/C8H8O5S/c1-12-7(10)5-3-4(9)6(14-5)8(11)13-2/h3,9H,1-2H3
• InChIKey: GIBGVHMTXFZCBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl 3-hydroxythiophene-2,5-dicarboxylate
• IUPAC传统名: 2,5-dimethyl 3-hydroxythiophene-2,5-dicarboxylate
• 别名: 2,5-dimethyl 3-hydroxythiophene-2,5-dicarboxylate

登记号

• MDL号: MFCD04110180
• PubChem SID: 164323572
• PubChem CID: 305683

理论计算性质

• Acid pKa: 8.143457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3710144
• LogD (pH = 7.4): 2.303449
• Log P: 2.3719552
• 摩尔折射率: 48.7635 cm^3
• 极化性: 18.696985 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.196

产品相关信息

• 纯度: 95%