3-phenylthiophene-2-carboxylic acid

• ChemBase编号: 176662
• 分子式: C11H8O2S
• 平均质量: 204.24502
• 单一同位素质量: 204.0245005
• SMILES: c1cc(c(s1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1sccc1c1ccccc1
• InChI: InChI=1S/C11H8O2S/c12-11(13)10-9(6-7-14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)
• InChIKey: KWWGBNRBZMJKPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenylthiophene-2-carboxylic acid
• IUPAC传统名: 3-phenylthiophene-2-carboxylic acid
• 别名: 3-Phenyl-2-thiophenecarboxylic Acid; 3-Phenylthiophene-2-carboxylic Acid

登记号

• CAS号: 10341-88-5
• MDL号: MFCD06358640
• PubChem SID: 164232572
• PubChem CID: 2517625

理论计算性质

• Acid pKa: 3.3042128
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0120791
• LogD (pH = 7.4): -0.2342697
• Log P: 3.1909354
• 摩尔折射率: 55.3403 cm^3
• 极化性: 22.271017 Å^3
• 极化表面积: 37.3 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

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol,
• 外观: Yellow Solid
• 熔点: 206 - 208°C
• 疏水性(logP): 2.657

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - P337030

An intermediate in the preparation of PARP inhibitors.

参考文献

• Wu, W., et al.: J. Med. Chem., 48, 680 (2005)
• Sasikumar, T., et al.: Bioorg. Med. Chem. Lett., 16, 4543 (2005)