ethyl 3-hydroxy-5-phenylthiophene-2-carboxylate

• ChemBase编号: 252675
• 分子式: C13H12O3S
• 平均质量: 248.29758
• 单一同位素质量: 248.05071524
• SMILES: c1(sc(cc1O)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(cc1O)c1ccccc1
• InChI: InChI=1S/C13H12O3S/c1-2-16-13(15)12-10(14)8-11(17-12)9-6-4-3-5-7-9/h3-8,14H,2H2,1H3
• InChIKey: UYGIKZWNROPVTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-hydroxy-5-phenylthiophene-2-carboxylate
• IUPAC传统名: ethyl 3-hydroxy-5-phenylthiophene-2-carboxylate
• 别名: ethyl 3-hydroxy-5-phenylthiophene-2-carboxylate

登记号

• CAS号: 2158-86-3
• MDL号: MFCD08444484
• PubChem SID: 164308585
• PubChem CID: 54692897

理论计算性质

• LogD (pH = 7.4): 4.194124
• Log P: 4.2367783
• 摩尔折射率: 66.623 cm^3
• 极化性: 26.81246 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.366378
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.236212

分子性质

理化性质

• 疏水性(logP): 1.81

产品相关信息

• 纯度: 95%