3-phenylthiophene-2-carbaldehyde

• ChemBase编号: 176664
• 分子式: C11H8OS
• 平均质量: 188.24562
• 单一同位素质量: 188.02958588
• SMILES: c1cc(c(s1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1sccc1c1ccccc1
• InChI: InChI=1S/C11H8OS/c12-8-11-10(6-7-13-11)9-4-2-1-3-5-9/h1-8H
• InChIKey: BUHSFOAXGMMUSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenylthiophene-2-carbaldehyde
• IUPAC传统名: 3-phenylthiophene-2-carbaldehyde
• 别名: 2-Formyl-3-phenylthiophene; 3-Phenyl-2-thiophenecarboxaldehyde

登记号

• CAS号: 26170-85-4
• PubChem SID: 164232574
• PubChem CID: 818847

理论计算性质

• Log P: 3.2458549
• 摩尔折射率: 54.6681 cm^3
• 极化性: 21.863022 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.2458549
• LogD (pH = 7.4): 3.2458549

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol

详细说明

Toronto Research Chemicals - P337045

An intermediate in the preparation of PARP inhibitors.

参考文献

• Eliasson, M., et al.: Nature Med., 3, 1089 (1997)
• Pieper, A., et al.: Trends Pharmacol. Sci., 20, 171 (1997)